SIMILAR PATTERNS OF AMINO ACIDS FOR 4LXZ_B_SHHB408

List of similar pattern of amino acids derived from ASSAM search

Hit pattern: 3D amino acid arrangements similar to known drug binding site
Query pattern: Residues from known binding site for annotated drug that match the hit pattern

(Click link on the last column to view superposed patterns of amino acids in NGL viewer)
(Note that only 3-12 residue patterns can be used for ASSAM searches)
Filter list by:
Hit Macromolecule/
Organism		 Pfam Res. Interface HETATM RMSD Dali Z-score Seq. Identity (%) View Dock
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1c3r HDLP (HISTONE
DEACETYLASE-LIKE
PROTEIN)

(Aquifex
aeolicus) 		PF00850
(Hist_deacetyl) 		5 HIS A  21
PRO A  22
ASP A 258
GLY A 296
TYR A 297
 None
TSN  A 502 (-4.4A)
ZN  A 501 ( 2.5A)
None
TSN  A 502 (-4.3A)
 1.06A 4lxzB-1c3rA:
48.6		 4lxzB-1c3rA:
34.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1c3r HDLP (HISTONE
DEACETYLASE-LIKE
PROTEIN)

(Aquifex
aeolicus) 		PF00850
(Hist_deacetyl) 		10 HIS A  21
PRO A  22
HIS A 131
HIS A 132
PHE A 141
ASP A 168
HIS A 170
ASP A 258
GLY A 295
TYR A 297
 None
TSN  A 502 (-4.4A)
TSN  A 502 (-4.0A)
TSN  A 502 (-3.9A)
TSN  A 502 (-3.7A)
ZN  A 501 ( 2.3A)
ZN  A 501 ( 3.1A)
ZN  A 501 ( 2.5A)
ZN  A 501 ( 4.1A)
TSN  A 502 (-4.3A)
 0.34A 4lxzB-1c3rA:
48.6		 4lxzB-1c3rA:
34.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1c3r HDLP (HISTONE
DEACETYLASE-LIKE
PROTEIN)

(Aquifex
aeolicus) 		PF00850
(Hist_deacetyl) 		5 HIS A 131
HIS A 170
ASP A 258
GLY A 295
TYR A 297
 TSN  A 502 (-4.0A)
ZN  A 501 ( 3.1A)
ZN  A 501 ( 2.5A)
ZN  A 501 ( 4.1A)
TSN  A 502 (-4.3A)
 1.06A 4lxzB-1c3rA:
48.6		 4lxzB-1c3rA:
34.70
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1i2d ATP SULFURYLASE

(Penicillium
chrysogenum) 		PF01583
(APS_kinase)
PF01747
(ATP-sulfurylase)
PF14306
(PUA_2) 		5 PRO A 142
ASP A 138
PHE A 306
ASP A 293
GLY A 296
 None
 1.38A 4lxzB-1i2dA:
undetectable		 4lxzB-1i2dA:
21.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ir6 EXONUCLEASE RECJ

(Thermus
thermophilus) 		PF01368
(DHH)
PF02272
(DHHA1) 		5 HIS A  78
PRO A 108
HIS A 160
HIS A 161
ASP A  82
 None
None
MN  A1434 (-3.4A)
MN  A1434 (-4.3A)
MN  A1434 ( 4.4A)
 1.33A 4lxzB-1ir6A:
undetectable		 4lxzB-1ir6A:
22.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1ir6 EXONUCLEASE RECJ

(Thermus
thermophilus) 		PF01368
(DHH)
PF02272
(DHHA1) 		5 HIS A  78
PRO A 108
HIS A 161
ASP A  82
GLY A  85
 None
None
MN  A1434 (-4.3A)
MN  A1434 ( 4.4A)
None
 1.27A 4lxzB-1ir6A:
undetectable		 4lxzB-1ir6A:
22.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1kcw CERULOPLASMIN

(Homo sapiens) 		PF00394
(Cu-oxidase)
PF07731
(Cu-oxidase_2)
PF07732
(Cu-oxidase_3) 		5 HIS A 978
HIS A 103
HIS A 101
GLY A 981
TYR A 107
 CU  A1052 ( 3.2A)
CU  A1051 (-3.3A)
CU  A1052 (-3.2A)
O  A1058 ( 4.9A)
None
 1.23A 4lxzB-1kcwA:
undetectable		 4lxzB-1kcwA:
16.83
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1pzt BETA-1,4-GALACTOSYLT
RANSFERASE 1

(Bos taurus) 		PF02709
(Glyco_transf_7C)
PF13733
(Glyco_transf_7N) 		5 PRO A 285
PHE A 280
ASP A 318
GLY A 291
TYR A 289
 None
 1.30A 4lxzB-1pztA:
undetectable		 4lxzB-1pztA:
19.95
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zz3 HISTONE
DEACETYLASE-LIKE
AMIDOHYDROLASE

(Alcaligenaceae
bacterium FB188) 		PF00850
(Hist_deacetyl) 		9 HIS A  36
HIS A 142
HIS A 143
PHE A 152
ASP A 180
HIS A 182
ASP A 268
GLY A 310
TYR A 312
 None
3YP  A1452 (-3.3A)
3YP  A1452 (-3.4A)
3YP  A1452 (-3.8A)
ZN  A1451 (-1.9A)
ZN  A1451 (-3.3A)
ZN  A1451 ( 2.5A)
3YP  A1452 ( 3.7A)
3YP  A1452 (-4.6A)
 0.66A 4lxzB-1zz3A:
44.6		 4lxzB-1zz3A:
25.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zz3 HISTONE
DEACETYLASE-LIKE
AMIDOHYDROLASE

(Alcaligenaceae
bacterium FB188) 		PF00850
(Hist_deacetyl) 		6 HIS A  36
HIS A 143
HIS A 182
ASP A 268
GLY A 310
TYR A 312
 None
3YP  A1452 (-3.4A)
ZN  A1451 (-3.3A)
ZN  A1451 ( 2.5A)
3YP  A1452 ( 3.7A)
3YP  A1452 (-4.6A)
 1.10A 4lxzB-1zz3A:
44.6		 4lxzB-1zz3A:
25.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zz3 HISTONE
DEACETYLASE-LIKE
AMIDOHYDROLASE

(Alcaligenaceae
bacterium FB188) 		PF00850
(Hist_deacetyl) 		5 HIS A  36
HIS A 182
ASP A 268
GLY A 311
TYR A 312
 None
ZN  A1451 (-3.3A)
ZN  A1451 ( 2.5A)
None
3YP  A1452 (-4.6A)
 1.24A 4lxzB-1zz3A:
44.6		 4lxzB-1zz3A:
25.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
1zz3 HISTONE
DEACETYLASE-LIKE
AMIDOHYDROLASE

(Alcaligenaceae
bacterium FB188) 		PF00850
(Hist_deacetyl) 		5 HIS A 142
HIS A 182
ASP A 268
GLY A 311
TYR A 312
 3YP  A1452 (-3.3A)
ZN  A1451 (-3.3A)
ZN  A1451 ( 2.5A)
None
3YP  A1452 (-4.6A)
 1.24A 4lxzB-1zz3A:
44.6		 4lxzB-1zz3A:
25.06
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2a3l AMP DEAMINASE

(Arabidopsis
thaliana) 		PF00962
(A_deaminase) 		5 ASP A 601
HIS A 391
HIS A 659
ASP A 736
ASP A 737
 None
ZN  A 840 ( 3.2A)
ZN  A 840 ( 3.1A)
CF5  A 841 ( 2.5A)
CF5  A 841 (-2.5A)
 1.41A 4lxzB-2a3lA:
undetectable		 4lxzB-2a3lA:
18.27
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2cbn RIBONUCLEASE Z

(Escherichia
coli) 		PF12706
(Lactamase_B_2) 		5 HIS A  69
HIS A  64
ASP A  68
HIS A  66
GLY A  67
 ZN  A 402 (-3.3A)
ZN  A 401 (-3.4A)
ZN  A 402 (-2.6A)
ZN  A 401 (-3.2A)
None
 1.36A 4lxzB-2cbnA:
undetectable		 4lxzB-2cbnA:
18.86
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2g3n ALPHA-GLUCOSIDASE

(Sulfolobus
solfataricus) 		PF01055
(Glyco_hydro_31)
PF13802
(Gal_mutarotas_2) 		5 HIS A 480
ASP A 416
PHE A 449
ASP A 484
GLY A 485
 None
BOG  A2000 (-3.0A)
None
None
None
 1.34A 4lxzB-2g3nA:
undetectable		 4lxzB-2g3nA:
20.91
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2gcu PUTATIVE
HYDROXYACYLGLUTATHIO
NE HYDROLASE 3

(Arabidopsis
thaliana) 		PF00753
(Lactamase_B) 		5 HIS A  72
HIS A  74
ASP A 153
HIS A 194
GLY A 152
 FE2  A 300 (-3.3A)
None
FE2  A 300 (-3.1A)
None
None
 1.42A 4lxzB-2gcuA:
undetectable		 4lxzB-2gcuA:
19.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2iuj LIPOXYGENASE L-5

(Glycine max) 		PF00305
(Lipoxygenase)
PF01477
(PLAT) 		5 HIS A 771
PRO A 848
HIS A 508
PHE A 709
HIS A 513
 None
None
None
None
FE  A1854 (-3.5A)
 1.27A 4lxzB-2iujA:
undetectable		 4lxzB-2iujA:
19.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2iuk SEED LIPOXYGENASE

(Glycine max) 		PF00305
(Lipoxygenase)
PF01477
(PLAT) 		5 HIS A 783
PRO A 859
HIS A 520
PHE A 721
HIS A 525
 None
None
None
None
FE  A 901 (-3.3A)
 1.28A 4lxzB-2iukA:
undetectable		 4lxzB-2iukA:
18.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2paj PUTATIVE
CYTOSINE/GUANINE
DEAMINASE

(unidentified) 		PF01979
(Amidohydro_1) 		5 PRO A  88
HIS A  76
HIS A 248
ASP A 336
GLY A 337
 None
ZN  A 493 (-3.5A)
ZN  A 493 (-3.2A)
ZN  A 493 (-2.9A)
None
 1.42A 4lxzB-2pajA:
undetectable		 4lxzB-2pajA:
21.25
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2zoa PHOSPHOHYDROLASE

(Klebsiella
aerogenes) 		PF00149
(Metallophos) 		5 ASP A 120
HIS A 195
HIS A 157
ASP A   8
GLY A 194
 None
FE2  A 276 ( 3.5A)
None
FE2  A 275 ( 3.1A)
None
 1.27A 4lxzB-2zoaA:
undetectable		 4lxzB-2zoaA:
21.58
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
2zxo SINGLE-STRANDED DNA
SPECIFIC EXONUCLEASE
RECJ

(Thermus
thermophilus) 		PF01368
(DHH)
PF02272
(DHHA1) 		5 HIS A  78
PRO A 108
HIS A 161
ASP A  82
GLY A  85
 None
 1.29A 4lxzB-2zxoA:
undetectable		 4lxzB-2zxoA:
21.72
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		9 PRO A 542
ASP A 626
HIS A 669
HIS A 670
PHE A 679
ASP A 707
HIS A 709
ASP A 801
GLY A 841
 TSN  A 301 ( 4.5A)
TSN  A 301 ( 4.0A)
TSN  A 301 (-3.9A)
TSN  A 301 (-3.8A)
TSN  A 301 (-3.9A)
ZN  A 101 (-2.1A)
ZN  A 101 (-3.1A)
ZN  A 101 ( 2.5A)
TSN  A 301 ( 3.9A)
 0.50A 4lxzB-3c10A:
42.2		 4lxzB-3c10A:
25.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3c10 HISTONE DEACETYLASE
7A

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		6 PRO A 542
ASP A 626
PHE A 679
HIS A 709
ASP A 801
GLY A 842
 TSN  A 301 ( 4.5A)
TSN  A 301 ( 4.0A)
TSN  A 301 (-3.9A)
ZN  A 101 (-3.1A)
ZN  A 101 ( 2.5A)
None
 1.26A 4lxzB-3c10A:
42.2		 4lxzB-3c10A:
25.17
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3kl7 PUTATIVE
METAL-DEPENDENT
HYDROLASE

(Parabacteroides
distasonis) 		PF13483
(Lactamase_B_3) 		5 HIS A  84
HIS A  79
ASP A  83
HIS A  81
GLY A  82
 ZN  A 303 (-3.4A)
ZN  A 302 (-3.5A)
ZN  A 303 (-2.7A)
ZN  A 302 (-3.4A)
None
 1.37A 4lxzB-3kl7A:
undetectable		 4lxzB-3kl7A:
19.89
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3max HISTONE DEACETYLASE
2

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 ASP A 104
PHE A 155
HIS A 146
ASP A 181
GLY A 306
 None
LLX  A 400 (-4.1A)
LLX  A 400 (-3.8A)
ZN  A 379 (-2.3A)
LLX  A 400 (-3.7A)
 1.35A 4lxzB-3maxA:
68.2		 4lxzB-3maxA:
99.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3max HISTONE DEACETYLASE
2

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		11 HIS A  33
PRO A  34
ASP A 104
HIS A 145
HIS A 146
PHE A 155
ASP A 181
HIS A 183
ASP A 269
GLY A 306
TYR A 308
 None
None
None
LLX  A 400 (-4.0A)
LLX  A 400 (-3.8A)
LLX  A 400 (-4.1A)
ZN  A 379 (-2.3A)
ZN  A 379 (-3.2A)
ZN  A 379 ( 2.5A)
LLX  A 400 (-3.7A)
LLX  A 400 (-4.4A)
 0.21A 4lxzB-3maxA:
68.2		 4lxzB-3maxA:
99.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3max HISTONE DEACETYLASE
2

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A  33
PRO A  34
ASP A 269
GLY A 307
TYR A 308
 None
None
ZN  A 379 ( 2.5A)
None
LLX  A 400 (-4.4A)
 1.15A 4lxzB-3maxA:
68.2		 4lxzB-3maxA:
99.73
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3max HISTONE DEACETYLASE
2

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 145
HIS A 146
ASP A 181
ASP A 269
GLY A 267
 LLX  A 400 (-4.0A)
LLX  A 400 (-3.8A)
ZN  A 379 (-2.3A)
ZN  A 379 ( 2.5A)
None
 1.38A 4lxzB-3maxA:
68.2		 4lxzB-3maxA:
99.73
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3men ACETYLPOLYAMINE
AMINOHYDROLASE

(Burkholderia
pseudomallei) 		PF00850
(Hist_deacetyl) 		8 HIS A 156
HIS A 157
PHE A 166
ASP A 192
HIS A 194
ASP A 281
GLY A 318
TYR A 320
 SO4  A 401 (-3.6A)
SO4  A 401 (-3.4A)
None
ZN  A 400 (-2.3A)
ZN  A 400 (-3.3A)
ZN  A 400 ( 2.6A)
SO4  A 401 ( 3.7A)
SO4  A 401 (-4.5A)
 0.34A 4lxzB-3menA:
38.2		 4lxzB-3menA:
24.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3men ACETYLPOLYAMINE
AMINOHYDROLASE

(Burkholderia
pseudomallei) 		PF00850
(Hist_deacetyl) 		5 HIS A 157
HIS A 194
ASP A 281
GLY A 318
TYR A 320
 SO4  A 401 (-3.4A)
ZN  A 400 (-3.3A)
ZN  A 400 ( 2.6A)
SO4  A 401 ( 3.7A)
SO4  A 401 (-4.5A)
 1.16A 4lxzB-3menA:
38.2		 4lxzB-3menA:
24.39
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3o8o 6-PHOSPHOFRUCTOKINAS
E SUBUNIT BETA

(Saccharomyces
cerevisiae) 		PF00365
(PFK) 		5 PRO B 709
ASP B 679
HIS B 617
ASP B 881
GLY B 877
 None
 1.12A 4lxzB-3o8oB:
undetectable		 4lxzB-3o8oB:
17.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pao ADENOSINE DEAMINASE

(Pseudomonas
aeruginosa) 		PF00962
(A_deaminase) 		5 HIS A  16
HIS A 196
ASP A 277
ASP A 278
TYR A  63
 ZN  A 327 (-3.4A)
ZN  A 327 ( 3.5A)
ZN  A 327 ( 2.6A)
ADE  A 328 (-2.8A)
ADE  A 328 (-4.0A)
 1.21A 4lxzB-3paoA:
undetectable		 4lxzB-3paoA:
22.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3pao ADENOSINE DEAMINASE

(Pseudomonas
aeruginosa) 		PF00962
(A_deaminase) 		5 HIS A 104
HIS A  18
ASP A 278
GLY A  21
TYR A  63
 None
ADE  A 328 ( 3.0A)
ADE  A 328 (-2.8A)
None
ADE  A 328 (-4.0A)
 1.40A 4lxzB-3paoA:
undetectable		 4lxzB-3paoA:
22.55
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3q9c ACETYLPOLYAMINE
AMIDOHYDROLASE

(Mycoplana
ramosa) 		PF00850
(Hist_deacetyl) 		6 HIS A 158
ASP A 195
HIS A 197
ASP A 284
GLY A 321
TYR A 323
 Q9C  A 401 (-4.2A)
ZN  A 343 (-2.3A)
ZN  A 343 (-3.4A)
ZN  A 343 (-2.7A)
Q9C  A 401 (-3.6A)
None
 0.34A 4lxzB-3q9cA:
38.1		 4lxzB-3q9cA:
21.81
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3q9c ACETYLPOLYAMINE
AMIDOHYDROLASE

(Mycoplana
ramosa) 		PF00850
(Hist_deacetyl) 		5 HIS A 158
HIS A 197
ASP A 284
GLY A 322
TYR A 323
 Q9C  A 401 (-4.2A)
ZN  A 343 (-3.4A)
ZN  A 343 (-2.7A)
None
None
 1.21A 4lxzB-3q9cA:
38.1		 4lxzB-3q9cA:
21.81
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3r2u METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Staphylococcus
aureus) 		PF00753
(Lactamase_B) 		5 HIS A  56
HIS A  58
ASP A 145
HIS A 195
GLY A 144
 FE  A 443 (-3.6A)
None
FE  A 443 (-3.2A)
None
None
 1.40A 4lxzB-3r2uA:
undetectable		 4lxzB-3r2uA:
20.53
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rpd METHIONINE SYNTHASE
(B12-INDEPENDENT)

(Shewanella sp.
W3-18-1) 		PF01717
(Meth_synt_2) 		5 HIS A  78
PHE A  79
HIS A 221
GLY A 323
TYR A 226
 None
None
ZN  A 355 (-3.3A)
None
None
 1.19A 4lxzB-3rpdA:
undetectable		 4lxzB-3rpdA:
21.59
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3rys ADENOSINE DEAMINASE
1

(Paenarthrobacter
aurescens) 		PF00962
(A_deaminase) 		5 HIS A  19
HIS A 199
ASP A 280
ASP A 281
TYR A  66
 ZN  A 344 (-3.5A)
ZN  A 344 ( 3.4A)
ZN  A 344 ( 2.5A)
ADE  A 345 (-2.8A)
ADE  A 345 (-4.0A)
 1.18A 4lxzB-3rysA:
undetectable		 4lxzB-3rysA:
20.00
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3tp9 BETA-LACTAMASE AND
RHODANESE DOMAIN
PROTEIN

(Alicyclobacillus
acidocaldarius) 		PF00581
(Rhodanese)
PF00753
(Lactamase_B) 		5 HIS A  56
HIS A  58
ASP A 146
HIS A 196
GLY A 145
 ZN  A 472 (-3.3A)
None
ZN  A 472 (-3.1A)
None
None
 1.42A 4lxzB-3tp9A:
2.5		 4lxzB-3tp9A:
22.33
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3ttf TRANSCRIPTIONAL
REGULATORY PROTEIN

(Escherichia
coli) 		PF01300
(Sua5_yciO_yrdC)
PF07503
(zf-HYPF) 		5 PRO A 724
HIS A 476
HIS A 475
ASP A 502
GLY A 696
 None
None
ZN  A   3 (-3.5A)
ZN  A   3 ( 3.3A)
AMP  A 747 ( 3.9A)
 1.37A 4lxzB-3ttfA:
undetectable		 4lxzB-3ttfA:
19.31
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3x2z UPF0173
METAL-DEPENDENT
HYDROLASE TM_1162

(Thermotoga
maritima) 		PF12706
(Lactamase_B_2) 		5 HIS A  53
HIS A  48
ASP A  52
HIS A  50
GLY A  51
 NI  A 302 (-3.6A)
NI  A 301 (-3.5A)
NI  A 302 (-2.7A)
NI  A 301 (-3.3A)
None
 1.43A 4lxzB-3x2zA:
undetectable		 4lxzB-3x2zA:
21.87
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
3zwf ZINC
PHOSPHODIESTERASE
ELAC PROTEIN 1

(Homo sapiens) 		PF00753
(Lactamase_B)
PF12706
(Lactamase_B_2) 		5 HIS A  67
HIS A  62
ASP A  66
HIS A  64
GLY A  65
 ZN  A1363 (-3.4A)
ZN  A1364 (-3.5A)
ZN  A1363 ( 2.6A)
ZN  A1364 ( 3.2A)
None
 1.32A 4lxzB-3zwfA:
undetectable		 4lxzB-3zwfA:
21.38
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 ASP A  93
HIS A 134
HIS A 135
ASP A 170
GLY A 295
 None
ACT  A 501 (-4.0A)
ACT  A 501 (-3.7A)
ZN  A 500 (-2.2A)
None
 1.00A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 ASP A  93
HIS A 172
PHE A 144
ASP A 264
GLY A 297
 None
ZN  A 500 (-3.1A)
None
None
None
 1.22A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A  22
ASP A  93
HIS A 172
PHE A 144
GLY A 297
 None
None
ZN  A 500 (-3.1A)
None
None
 1.15A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		11 HIS A  22
PRO A  23
ASP A  93
HIS A 134
HIS A 135
PHE A 144
ASP A 170
HIS A 172
ASP A 259
GLY A 296
TYR A 298
 None
None
None
ACT  A 501 (-4.0A)
ACT  A 501 (-3.7A)
None
ZN  A 500 (-2.2A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.4A)
ACT  A 501 (-3.0A)
ACT  A 501 (-4.7A)
 0.35A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		7 HIS A  22
PRO A  23
ASP A  93
PHE A 144
ASP A 259
GLY A 297
TYR A 298
 None
None
None
None
ZN  A 500 ( 2.4A)
None
ACT  A 501 (-4.7A)
 1.14A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 134
HIS A 172
ASP A 259
GLY A 296
TYR A 298
 ACT  A 501 (-4.0A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.4A)
ACT  A 501 (-3.0A)
ACT  A 501 (-4.7A)
 0.96A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4a69 HISTONE DEACETYLASE
3,

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 PRO A  23
HIS A 135
HIS A 172
ASP A 259
TYR A 298
 None
ACT  A 501 (-3.7A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.4A)
ACT  A 501 (-4.7A)
 1.07A 4lxzB-4a69A:
63.6		 4lxzB-4a69A:
62.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bkx HISTONE DEACETYLASE
1

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS B  28
PRO B  29
ASP B 264
GLY B 302
TYR B 303
 None
None
ZN  B 600 ( 2.5A)
None
ACT  B 601 ( 4.7A)
 1.10A 4lxzB-4bkxB:
65.2		 4lxzB-4bkxB:
93.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bkx HISTONE DEACETYLASE
1

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		10 HIS B  28
PRO B  29
HIS B 140
HIS B 141
PHE B 150
ASP B 176
HIS B 178
ASP B 264
GLY B 301
TYR B 303
 None
None
ACT  B 601 (-3.7A)
ACT  B 601 (-3.8A)
None
ZN  B 600 (-2.2A)
ZN  B 600 (-3.3A)
ZN  B 600 ( 2.5A)
ACT  B 601 (-3.4A)
ACT  B 601 ( 4.7A)
 0.28A 4lxzB-4bkxB:
65.2		 4lxzB-4bkxB:
93.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bkx HISTONE DEACETYLASE
1

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		10 PRO B  29
ASP B  99
HIS B 140
HIS B 141
PHE B 150
ASP B 176
HIS B 178
ASP B 264
GLY B 301
TYR B 303
 None
None
ACT  B 601 (-3.7A)
ACT  B 601 (-3.8A)
None
ZN  B 600 (-2.2A)
ZN  B 600 (-3.3A)
ZN  B 600 ( 2.5A)
ACT  B 601 (-3.4A)
ACT  B 601 ( 4.7A)
 0.60A 4lxzB-4bkxB:
65.2		 4lxzB-4bkxB:
93.51
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		8 ASP A 100
HIS A 141
PHE A 151
ASP A 186
HIS A 188
ASP A 285
GLY A 339
TYR A 341
 B3N  A 700 ( 3.6A)
B3N  A 700 (-3.9A)
B3N  A 700 (-4.2A)
ZN  A 500 (-2.3A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.5A)
B3N  A 700 ( 4.1A)
B3N  A 700 (-4.4A)
 0.62A 4lxzB-4bz7A:
52.3		 4lxzB-4bz7A:
33.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		5 ASP A 100
PHE A 151
ASP A 285
HIS A 292
GLY A 339
 B3N  A 700 ( 3.6A)
B3N  A 700 (-4.2A)
ZN  A 500 ( 2.5A)
None
B3N  A 700 ( 4.1A)
 1.30A 4lxzB-4bz7A:
52.3		 4lxzB-4bz7A:
33.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		5 ASP A 100
PHE A 151
HIS A 292
ASP A 285
GLY A 339
 B3N  A 700 ( 3.6A)
B3N  A 700 (-4.2A)
None
ZN  A 500 ( 2.5A)
B3N  A 700 ( 4.1A)
 1.38A 4lxzB-4bz7A:
52.3		 4lxzB-4bz7A:
33.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		5 HIS A 141
HIS A 142
ASP A 186
ASP A 285
GLY A 283
 B3N  A 700 (-3.9A)
B3N  A 700 (-3.7A)
ZN  A 500 (-2.3A)
ZN  A 500 ( 2.5A)
None
 1.34A 4lxzB-4bz7A:
52.3		 4lxzB-4bz7A:
33.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		8 HIS A 141
HIS A 142
PHE A 151
ASP A 186
HIS A 188
ASP A 285
GLY A 339
TYR A 341
 B3N  A 700 (-3.9A)
B3N  A 700 (-3.7A)
B3N  A 700 (-4.2A)
ZN  A 500 (-2.3A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.5A)
B3N  A 700 ( 4.1A)
B3N  A 700 (-4.4A)
 0.16A 4lxzB-4bz7A:
52.3		 4lxzB-4bz7A:
33.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4bz7 HISTONE DEACETYLASE
8

(Schistosoma
mansoni) 		PF00850
(Hist_deacetyl) 		5 HIS A 141
HIS A 188
ASP A 285
GLY A 339
TYR A 341
 B3N  A 700 (-3.9A)
ZN  A 500 (-3.1A)
ZN  A 500 ( 2.5A)
B3N  A 700 ( 4.1A)
B3N  A 700 (-4.4A)
 1.02A 4lxzB-4bz7A:
52.3		 4lxzB-4bz7A:
33.85
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cby HISTONE DEACETYLASE
4

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		7 PRO A 676
HIS A 802
HIS A 803
ASP A 840
HIS A 842
ASP A 934
GLY A 974
 None
KEE  A2033 (-3.8A)
KEE  A2033 (-4.0A)
ZN  A2034 (-2.0A)
ZN  A2034 (-3.2A)
ZN  A2034 ( 2.4A)
KEE  A2033 (-3.6A)
 0.40A 4lxzB-4cbyA:
42.4		 4lxzB-4cbyA:
29.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cby HISTONE DEACETYLASE
4

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		6 PRO A 676
HIS A 802
HIS A 803
PHE A 812
ASP A 840
GLY A 974
 None
KEE  A2033 (-3.8A)
KEE  A2033 (-4.0A)
KEE  A2033 (-4.2A)
ZN  A2034 (-2.0A)
KEE  A2033 (-3.6A)
 0.62A 4lxzB-4cbyA:
42.4		 4lxzB-4cbyA:
29.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4cby HISTONE DEACETYLASE
4

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 PRO A 676
HIS A 803
HIS A 842
ASP A 934
GLY A 974
 None
KEE  A2033 (-4.0A)
ZN  A2034 (-3.2A)
ZN  A2034 ( 2.4A)
KEE  A2033 (-3.6A)
 1.38A 4lxzB-4cbyA:
42.4		 4lxzB-4cbyA:
29.65
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4chl PERSULFIDE
DIOXYGENASE ETHE1,
MITOCHONDRIAL

(Homo sapiens) 		PF00753
(Lactamase_B) 		5 HIS A  79
HIS A  81
ASP A 154
HIS A 195
GLY A 153
 FE  A 501 (-3.5A)
None
FE  A 501 (-3.1A)
None
None
 1.41A 4lxzB-4chlA:
undetectable		 4lxzB-4chlA:
22.77
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4irq BETA-1,4-GALACTOSYLT
RANSFERASE 7

(Homo sapiens) 		PF02709
(Glyco_transf_7C)
PF13733
(Glyco_transf_7N) 		5 HIS A 195
HIS A 257
ASP A 163
GLY A 202
TYR A 199
 None
MN  A 401 ( 3.5A)
UDP  A 402 (-3.3A)
None
TRS  A 403 (-4.9A)
 1.12A 4lxzB-4irqA:
undetectable		 4lxzB-4irqA:
22.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4qpb LYSOSTAPHIN

(Staphylococcus
simulans) 		PF01551
(Peptidase_M23) 		5 HIS A 360
HIS A 329
ASP A 283
HIS A 362
TYR A 270
 None
None
ZN  A 401 (-2.3A)
ZN  A 401 (-3.1A)
None
 1.20A 4lxzB-4qpbA:
undetectable		 4lxzB-4qpbA:
16.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4wji PUTATIVE
CYCLOHEXADIENYL
DEHYDROGENASE AND
ADH PREPHENATE
DEHYDROGENASE

(Sinorhizobium
meliloti) 		PF02153
(PDH) 		5 PRO A 151
ASP A 177
HIS A 123
HIS A 181
GLY A 122
 None
None
TYR  A 302 (-3.7A)
None
None
 1.32A 4lxzB-4wjiA:
undetectable		 4lxzB-4wjiA:
21.32
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
4ysb METALLO-BETA-LACTAMA
SE FAMILY PROTEIN

(Myxococcus
xanthus) 		PF00753
(Lactamase_B) 		5 HIS A  57
HIS A  59
ASP A 129
HIS A 170
GLY A 128
 FE  A 301 (-3.4A)
None
FE  A 301 (-3.1A)
None
None
 1.43A 4lxzB-4ysbA:
undetectable		 4lxzB-4ysbA:
20.97
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 5 ASP B 567
HIS B 610
HIS B 611
ASP B 649
HIS B 651
 None
TSN  B2501 (-3.8A)
TSN  B2501 (-3.9A)
ZN  B2502 (-2.2A)
ZN  B2502 (-3.2A)
 1.06A 4lxzB-5eduB:
43.7		 4lxzB-5eduB:
18.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 5 HIS B 500
HIS B 651
ASP B 742
GLY B 781
TYR B 782
 TSN  B2501 ( 4.4A)
ZN  B2502 (-3.2A)
ZN  B2502 ( 2.7A)
None
TSN  B2501 (-4.2A)
 1.23A 4lxzB-5eduB:
43.7		 4lxzB-5eduB:
18.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 10 HIS B 500
PRO B 501
HIS B 610
HIS B 611
PHE B 620
ASP B 649
HIS B 651
ASP B 742
GLY B 780
TYR B 782
 TSN  B2501 ( 4.4A)
TSN  B2501 (-4.8A)
TSN  B2501 (-3.8A)
TSN  B2501 (-3.9A)
TSN  B2501 (-3.7A)
ZN  B2502 (-2.2A)
ZN  B2502 (-3.2A)
ZN  B2502 ( 2.7A)
TSN  B2501 ( 4.0A)
TSN  B2501 (-4.2A)
 0.46A 4lxzB-5eduB:
43.7		 4lxzB-5eduB:
18.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 5 HIS B 610
HIS B 611
ASP B 649
ASP B 742
GLY B 740
 TSN  B2501 (-3.8A)
TSN  B2501 (-3.9A)
ZN  B2502 (-2.2A)
ZN  B2502 ( 2.7A)
None
 1.39A 4lxzB-5eduB:
43.7		 4lxzB-5eduB:
18.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5edu MALTOSE-BINDING
PERIPLASMIC PROTEIN,
HISTONE DEACETYLASE
6 CHIMERA

(Escherichia
coli;
Homo sapiens) 		no annotation 5 PRO B 501
HIS B 610
HIS B 651
ASP B 742
TYR B 782
 TSN  B2501 (-4.8A)
TSN  B2501 (-3.8A)
ZN  B2502 (-3.2A)
ZN  B2502 ( 2.7A)
TSN  B2501 (-4.2A)
 1.14A 4lxzB-5eduB:
43.7		 4lxzB-5eduB:
18.89
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 ASP A 149
HIS A 192
HIS A 193
ASP A 230
HIS A 232
 None
TSN  A2002 (-3.9A)
TSN  A2002 (-3.9A)
ZN  A2001 (-2.3A)
ZN  A2001 (-3.1A)
 1.06A 4lxzB-5eefA:
43.5		 4lxzB-5eefA:
26.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		6 HIS A  82
HIS A 193
HIS A 232
ASP A 323
GLY A 361
TYR A 363
 None
TSN  A2002 (-3.9A)
ZN  A2001 (-3.1A)
ZN  A2001 ( 2.7A)
TSN  A2002 ( 3.8A)
TSN  A2002 (-4.3A)
 1.07A 4lxzB-5eefA:
43.5		 4lxzB-5eefA:
26.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		10 HIS A  82
PRO A  83
HIS A 192
HIS A 193
PHE A 202
ASP A 230
HIS A 232
ASP A 323
GLY A 361
TYR A 363
 None
None
TSN  A2002 (-3.9A)
TSN  A2002 (-3.9A)
TSN  A2002 (-3.9A)
ZN  A2001 (-2.3A)
ZN  A2001 (-3.1A)
ZN  A2001 ( 2.7A)
TSN  A2002 ( 3.8A)
TSN  A2002 (-4.3A)
 0.54A 4lxzB-5eefA:
43.5		 4lxzB-5eefA:
26.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		6 HIS A  82
PRO A  83
HIS A 232
ASP A 323
GLY A 362
TYR A 363
 None
None
ZN  A2001 (-3.1A)
ZN  A2001 ( 2.7A)
None
TSN  A2002 (-4.3A)
 1.12A 4lxzB-5eefA:
43.5		 4lxzB-5eefA:
26.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5eef HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 192
HIS A 193
ASP A 230
ASP A 323
GLY A 321
 TSN  A2002 (-3.9A)
TSN  A2002 (-3.9A)
ZN  A2001 (-2.3A)
ZN  A2001 ( 2.7A)
None
 1.37A 4lxzB-5eefA:
43.5		 4lxzB-5eefA:
26.96
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 9 HIS B 463
PRO B 464
HIS B 573
PHE B 583
ASP B 612
HIS B 614
ASP B 705
GLY B 743
TYR B 745
 None
None
None
None
ZN  B 801 ( 2.1A)
ZN  B 801 ( 3.2A)
ZN  B 801 (-2.6A)
ZN  B 801 ( 4.1A)
None
 0.48A 4lxzB-5efnB:
43.6		 4lxzB-5efnB:
27.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 6 HIS B 463
PRO B 464
HIS B 614
ASP B 705
GLY B 744
TYR B 745
 None
None
ZN  B 801 ( 3.2A)
ZN  B 801 (-2.6A)
None
None
 1.18A 4lxzB-5efnB:
43.6		 4lxzB-5efnB:
27.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5efn HDAC6 PROTEIN

(Danio rerio) 		no annotation 5 HIS B 573
HIS B 614
ASP B 705
GLY B 743
TYR B 745
 None
ZN  B 801 ( 3.2A)
ZN  B 801 (-2.6A)
ZN  B 801 ( 4.1A)
None
 1.07A 4lxzB-5efnB:
43.6		 4lxzB-5efnB:
27.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		10 HIS A 463
PRO A 464
HIS A 573
HIS A 574
PHE A 583
ASP A 612
HIS A 614
ASP A 705
GLY A 743
TYR A 745
 None
None
E1Z  A1801 (-3.9A)
E1Z  A1801 (-3.8A)
E1Z  A1801 (-3.9A)
ZN  A1804 (-2.1A)
ZN  A1804 (-3.2A)
ZN  A1804 ( 2.5A)
ZN  A1804 ( 4.2A)
E1Z  A1801 (-4.4A)
 0.45A 4lxzB-5g0hA:
43.7		 4lxzB-5g0hA:
17.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		6 HIS A 463
PRO A 464
HIS A 614
ASP A 705
GLY A 744
TYR A 745
 None
None
ZN  A1804 (-3.2A)
ZN  A1804 ( 2.5A)
None
E1Z  A1801 (-4.4A)
 1.18A 4lxzB-5g0hA:
43.7		 4lxzB-5g0hA:
17.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g0h HDAC6

(Danio rerio) 		PF00850
(Hist_deacetyl) 		6 PRO A 464
HIS A 574
HIS A 614
ASP A 705
GLY A 743
TYR A 745
 None
E1Z  A1801 (-3.8A)
ZN  A1804 (-3.2A)
ZN  A1804 ( 2.5A)
ZN  A1804 ( 4.2A)
E1Z  A1801 (-4.4A)
 1.08A 4lxzB-5g0hA:
43.7		 4lxzB-5g0hA:
17.60
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g10 HDAH

(Pseudomonas
aeruginosa) 		PF00850
(Hist_deacetyl) 		10 HIS A  39
ASP A 101
HIS A 143
HIS A 144
PHE A 153
ASP A 181
HIS A 183
ASP A 269
GLY A 311
TYR A 313
 None
6DK  A1375 (-3.0A)
6DK  A1375 (-4.1A)
6DK  A1375 (-3.9A)
6DK  A1375 ( 4.0A)
ZN  A1372 (-2.0A)
ZN  A1372 (-3.2A)
ZN  A1372 ( 2.5A)
6DK  A1375 (-3.3A)
6DK  A1375 (-4.4A)
 0.58A 4lxzB-5g10A:
44.5		 4lxzB-5g10A:
23.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g10 HDAH

(Pseudomonas
aeruginosa) 		PF00850
(Hist_deacetyl) 		5 HIS A  39
HIS A 183
ASP A 269
GLY A 312
TYR A 313
 None
ZN  A1372 (-3.2A)
ZN  A1372 ( 2.5A)
None
6DK  A1375 (-4.4A)
 1.18A 4lxzB-5g10A:
44.5		 4lxzB-5g10A:
23.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g10 HDAH

(Pseudomonas
aeruginosa) 		PF00850
(Hist_deacetyl) 		5 HIS A 143
HIS A 144
HIS A 183
ASP A 269
GLY A 267
 6DK  A1375 (-4.1A)
6DK  A1375 (-3.9A)
ZN  A1372 (-3.2A)
ZN  A1372 ( 2.5A)
None
 1.29A 4lxzB-5g10A:
44.5		 4lxzB-5g10A:
23.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5g10 HDAH

(Pseudomonas
aeruginosa) 		PF00850
(Hist_deacetyl) 		5 HIS A 143
HIS A 183
ASP A 269
GLY A 311
TYR A 313
 6DK  A1375 (-4.1A)
ZN  A1372 (-3.2A)
ZN  A1372 ( 2.5A)
6DK  A1375 (-3.3A)
6DK  A1375 (-4.4A)
 1.07A 4lxzB-5g10A:
44.5		 4lxzB-5g10A:
23.76
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5hab RIBONUCLEASE J

(Methanolobus
psychrophilus) 		PF07521
(RMMBL)
PF12706
(Lactamase_B_2) 		5 HIS A 323
HIS A 152
PHE A 245
ASP A 174
ASP A  86
 A  C   2 ( 4.4A)
None
A  C   2 ( 4.2A)
A  C   2 ( 4.1A)
A  C   2 ( 3.5A)
 1.35A 4lxzB-5habA:
undetectable		 4lxzB-5habA:
21.62
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ji5 BUPHA.10154.A.B1

(Paraburkholderia
phymatum) 		PF00850
(Hist_deacetyl) 		6 HIS A  20
PRO A  21
ASP A  83
ASP A 244
GLY A 287
TYR A 288
 None
None
EDO  A 403 ( 4.6A)
ZN  A 401 (-2.5A)
None
None
 1.39A 4lxzB-5ji5A:
39.8		 4lxzB-5ji5A:
25.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ji5 BUPHA.10154.A.B1

(Paraburkholderia
phymatum) 		PF00850
(Hist_deacetyl) 		11 HIS A  20
PRO A  21
ASP A  83
HIS A 125
HIS A 126
PHE A 135
ASP A 163
HIS A 165
ASP A 244
GLY A 286
TYR A 288
 None
None
EDO  A 403 ( 4.6A)
None
EDO  A 403 (-4.2A)
EDO  A 403 ( 3.8A)
ZN  A 401 ( 2.2A)
ZN  A 401 (-3.1A)
ZN  A 401 (-2.5A)
ZN  A 401 ( 4.2A)
None
 0.63A 4lxzB-5ji5A:
39.8		 4lxzB-5ji5A:
25.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ji5 BUPHA.10154.A.B1

(Paraburkholderia
phymatum) 		PF00850
(Hist_deacetyl) 		5 HIS A 125
HIS A 165
ASP A 244
GLY A 286
TYR A 288
 None
ZN  A 401 (-3.1A)
ZN  A 401 (-2.5A)
ZN  A 401 ( 4.2A)
None
 1.11A 4lxzB-5ji5A:
39.8		 4lxzB-5ji5A:
25.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5ji5 BUPHA.10154.A.B1

(Paraburkholderia
phymatum) 		PF00850
(Hist_deacetyl) 		5 PRO A  21
HIS A 126
HIS A 165
ASP A 244
TYR A 288
 None
EDO  A 403 (-4.2A)
ZN  A 401 (-3.1A)
ZN  A 401 (-2.5A)
None
 1.00A 4lxzB-5ji5A:
39.8		 4lxzB-5ji5A:
25.13
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5td7 ZGC:55652

(Danio rerio) 		PF00850
(Hist_deacetyl) 		8 ASP A  94
HIS A 136
HIS A 137
PHE A 146
ASP A 174
HIS A 176
ASP A 267
GLY A 305
 FKS  A 711 (-3.5A)
FKS  A 711 (-4.0A)
FKS  A 711 (-3.5A)
FKS  A 711 (-3.9A)
ZN  A 701 (-1.9A)
ZN  A 701 (-3.3A)
ZN  A 701 ( 2.6A)
FKS  A 711 (-3.2A)
 0.67A 4lxzB-5td7A:
43.3		 4lxzB-5td7A:
19.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5td7 ZGC:55652

(Danio rerio) 		PF00850
(Hist_deacetyl) 		5 HIS A 136
HIS A 137
HIS A 176
ASP A 267
GLY A 265
 FKS  A 711 (-4.0A)
FKS  A 711 (-3.5A)
ZN  A 701 (-3.3A)
ZN  A 701 ( 2.6A)
None
 1.26A 4lxzB-5td7A:
43.3		 4lxzB-5td7A:
19.36
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5veh KYNURENINE
AMINOTRANSFERASE

(Aedes aegypti) 		no annotation 5 PRO A 194
ASP A 136
PHE A 391
ASP A 370
GLY A 400
 None
 1.35A 4lxzB-5vehA:
2.7		 4lxzB-5vehA:
20.77
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5vi6 HISTONE DEACETYLASE
8

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		6 ASP A 101
HIS A 142
HIS A 143
PHE A 152
ASP A 178
GLY A 303
 None
None
EDO  A 410 (-4.4A)
EDO  A 407 (-4.2A)
ZN  A 401 ( 2.3A)
None
 1.01A 4lxzB-5vi6A:
55.4		 4lxzB-5vi6A:
42.82
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5vi6 HISTONE DEACETYLASE
8

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		9 ASP A 101
HIS A 142
HIS A 143
PHE A 152
ASP A 178
HIS A 180
ASP A 267
GLY A 304
TYR A 306
 None
None
EDO  A 410 (-4.4A)
EDO  A 407 (-4.2A)
ZN  A 401 ( 2.3A)
ZN  A 401 ( 3.1A)
ZN  A 401 (-2.4A)
ZN  A 401 ( 4.2A)
EDO  A 407 ( 3.3A)
 0.32A 4lxzB-5vi6A:
55.4		 4lxzB-5vi6A:
42.82
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5vi6 HISTONE DEACETYLASE
8

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 ASP A 101
HIS A 180
PHE A 152
ASP A 267
GLY A 304
 None
ZN  A 401 ( 3.1A)
EDO  A 407 (-4.2A)
ZN  A 401 (-2.4A)
ZN  A 401 ( 4.2A)
 1.33A 4lxzB-5vi6A:
55.4		 4lxzB-5vi6A:
42.82
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5vi6 HISTONE DEACETYLASE
8

(Homo sapiens) 		PF00850
(Hist_deacetyl) 		5 HIS A 142
HIS A 180
ASP A 267
GLY A 304
TYR A 306
 None
ZN  A 401 ( 3.1A)
ZN  A 401 (-2.4A)
ZN  A 401 ( 4.2A)
EDO  A 407 ( 3.3A)
 0.97A 4lxzB-5vi6A:
55.4		 4lxzB-5vi6A:
42.82
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
5vp3 MNEMIOPSIN 1

(Mnemiopsis
leidyi) 		no annotation 5 ASP A 170
ASP A 140
ASP A 136
GLY A 141
TYR A 132
 CD  A 203 (-3.1A)
CD  A 202 (-2.7A)
CD  A 202 ( 3.1A)
None
None
 1.42A 4lxzB-5vp3A:
undetectable		 4lxzB-5vp3A:
14.45
Potential target for repurposing, i.e. matched protein structure has less than 30% sequence identity to known drug target, and may potentially interact with the same drug molecule based on local structural similarity of binding site.
6bf6 INSULIN-DEGRADING
ENZYME

(Homo sapiens) 		no annotation 5 HIS A 213
PRO A 214
HIS A  93
PHE A 288
GLY A 144
 None
 1.38A 4lxzB-6bf6A:
undetectable		 4lxzB-6bf6A:
12.64