SIMILAR PATTERNS OF AMINO ACIDS FOR 3BWC_A_SAMA501

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
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.
1a5l UREASE (ALPHA
SUBUNIT)

(Klebsiella
aerogenes) 		PF00449
(Urease_alpha)
PF01979
(Amidohydro_1) 		5 ILE C 112
GLY C 113
ASP C  64
GLY C 100
THR C 116
 None
 1.06A 3bwcA-1a5lC:
undetectable		 3bwcA-1a5lC:
20.10
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.
1db3 GDP-MANNOSE
4,6-DEHYDRATASE

(Escherichia
coli) 		PF16363
(GDP_Man_Dehyd) 		5 ILE A   6
GLY A   8
ILE A  31
ASP A  63
GLY A  30
 None
 1.06A 3bwcA-1db3A:
5.3		 3bwcA-1db3A:
23.18
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.
1e5m BETA KETOACYL ACYL
CARRIER PROTEIN
SYNTHASE II

(Synechocystis
sp. PCC 6803) 		PF00109
(ketoacyl-synt)
PF02801
(Ketoacyl-synt_C) 		5 GLN A  87
ILE A  20
GLY A  21
GLY A  30
THR A  18
 None
 1.04A 3bwcA-1e5mA:
undetectable		 3bwcA-1e5mA:
21.69
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.
1e5m BETA KETOACYL ACYL
CARRIER PROTEIN
SYNTHASE II

(Synechocystis
sp. PCC 6803) 		PF00109
(ketoacyl-synt)
PF02801
(Ketoacyl-synt_C) 		5 ILE A  20
GLY A  21
ASP A  59
GLY A  37
GLN A  29
 None
 0.87A 3bwcA-1e5mA:
undetectable		 3bwcA-1e5mA:
21.69
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.
1gco GLUCOSE
DEHYDROGENASE

(Bacillus
megaterium) 		PF13561
(adh_short_C2) 		5 TYR A 158
ILE A 191
GLY A 189
ILE A 213
GLY A 219
 NAD  A 601 (-4.5A)
NAD  A 601 (-4.2A)
NAD  A 601 (-4.8A)
None
None
 0.96A 3bwcA-1gcoA:
5.6		 3bwcA-1gcoA:
22.22
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.
1geu GLUTATHIONE
REDUCTASE

(Escherichia
coli) 		PF02852
(Pyr_redox_dim)
PF07992
(Pyr_redox_2) 		5 HIS A 226
ILE A 261
GLY A 174
ILE A 178
GLY A 262
 None
NAD  A 452 (-3.9A)
NAD  A 452 (-3.2A)
NAD  A 452 (-3.3A)
NAD  A 452 (-3.3A)
 0.91A 3bwcA-1geuA:
2.9		 3bwcA-1geuA:
23.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1inl SPERMIDINE SYNTHASE

(Thermotoga
maritima) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		8 GLN A  46
TYR A  76
HIS A  77
ILE A  97
GLY A  98
ASP A 123
VAL A 126
GLY A 153
 None
 0.55A 3bwcA-1inlA:
36.6		 3bwcA-1inlA:
36.72
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1iy9 SPERMIDINE SYNTHASE

(Bacillus
subtilis) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 GLN A  32
GLY A  85
ASP A 109
VAL A 112
GLN A 189
 None
 1.02A 3bwcA-1iy9A:
36.4		 3bwcA-1iy9A:
40.75
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1iy9 SPERMIDINE SYNTHASE

(Bacillus
subtilis) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		9 GLN A  32
TYR A  62
HIS A  63
GLY A  84
ASP A 109
VAL A 112
ASP A 138
GLY A 139
GLN A 189
 None
 0.64A 3bwcA-1iy9A:
36.4		 3bwcA-1iy9A:
40.75
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1iy9 SPERMIDINE SYNTHASE

(Bacillus
subtilis) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		9 GLN A  32
TYR A  62
HIS A  63
GLY A  84
ILE A 108
ASP A 109
VAL A 112
ASP A 138
GLY A 139
 None
 0.51A 3bwcA-1iy9A:
36.4		 3bwcA-1iy9A:
40.75
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.
1lss TRK SYSTEM POTASSIUM
UPTAKE PROTEIN TRKA
HOMOLOG

(Methanocaldococcus
jannaschii) 		PF02254
(TrkA_N) 		5 GLY A   7
ILE A  31
ASP A  32
ASP A  51
THR A  73
 NAD  A1001 (-3.1A)
NAD  A1001 (-4.1A)
None
NAD  A1001 (-3.3A)
NAD  A1001 (-3.5A)
 0.71A 3bwcA-1lssA:
6.1		 3bwcA-1lssA:
17.22
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1mjf SPERMIDINE SYNTHASE

(Pyrococcus
furiosus) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 GLN A  30
TYR A  60
GLY A  83
ASP A 106
VAL A 109
GLN A 191
 None
 1.21A 3bwcA-1mjfA:
33.1		 3bwcA-1mjfA:
34.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1mjf SPERMIDINE SYNTHASE

(Pyrococcus
furiosus) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		11 GLN A  30
TYR A  60
HIS A  61
ILE A  81
GLY A  82
ILE A 105
ASP A 106
VAL A 109
ASP A 141
GLY A 142
GLN A 191
 None
 0.56A 3bwcA-1mjfA:
33.1		 3bwcA-1mjfA:
34.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1mjf SPERMIDINE SYNTHASE

(Pyrococcus
furiosus) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 GLN A  30
TYR A 226
ILE A 105
ASP A 106
VAL A 109
 None
 1.05A 3bwcA-1mjfA:
33.1		 3bwcA-1mjfA:
34.07
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.
1nvm ACETALDEHYDE
DEHYDROGENASE
(ACYLATING)

(Pseudomonas sp.
CF600) 		PF01118
(Semialdhyde_dh)
PF09290
(AcetDehyd-dimer) 		6 ILE B  10
GLY B  11
ILE B  38
ASP B  39
GLY B  59
THR B  79
 NAD  B3501 (-4.9A)
NAD  B3501 (-3.2A)
NAD  B3501 (-4.2A)
None
NAD  B3501 ( 3.9A)
NAD  B3501 (-4.1A)
 1.14A 3bwcA-1nvmB:
4.8		 3bwcA-1nvmB:
23.01
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.
1qdl PROTEIN
(ANTHRANILATE
SYNTHASE
(TRPG-SUBUNIT))

(Sulfolobus
solfataricus) 		PF00117
(GATase) 		5 HIS B 175
ILE B 162
GLY B 171
ILE B 169
GLN B  88
 None
 1.06A 3bwcA-1qdlB:
undetectable		 3bwcA-1qdlB:
20.06
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.
1qyc PHENYLCOUMARAN
BENZYLIC ETHER
REDUCTASE PT1

(Pinus taeda) 		PF05368
(NmrA) 		5 TYR A 292
GLY A 196
ILE A  16
VAL A 190
THR A 199
 None
 1.06A 3bwcA-1qycA:
5.7		 3bwcA-1qycA:
21.26
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.
1uch UBIQUITIN C-TERMINAL
HYDROLASE UCH-L3

(Homo sapiens) 		PF01088
(Peptidase_C12) 		5 ILE A  98
GLY A  99
ILE A 171
ASP A 184
GLY A 185
 None
 0.78A 3bwcA-1uchA:
undetectable		 3bwcA-1uchA:
18.87
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.
1vbf 231AA LONG
HYPOTHETICAL
PROTEIN-L-ISOASPARTA
TE
O-METHYLTRANSFERASE

(Sulfurisphaera
tokodaii) 		PF01135
(PCMT) 		5 ILE A  77
GLY A  78
ILE A 100
ASP A 124
GLY A 125
 None
 0.59A 3bwcA-1vbfA:
7.3		 3bwcA-1vbfA:
23.72
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.
1wwy THIOREDOXIN-LIKE
PROTEIN 1

(Homo sapiens) 		PF06201
(PITH) 		5 ILE A 146
ILE A 111
ASP A 110
VAL A 117
GLY A  70
 None
 0.94A 3bwcA-1wwyA:
undetectable		 3bwcA-1wwyA:
20.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1xj5 SPERMIDINE SYNTHASE
1

(Arabidopsis
thaliana) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 GLN A  76
TYR A 106
GLY A 129
ASP A 153
VAL A 156
 None
 0.94A 3bwcA-1xj5A:
38.9		 3bwcA-1xj5A:
40.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1xj5 SPERMIDINE SYNTHASE
1

(Arabidopsis
thaliana) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		9 GLN A  76
TYR A 106
ILE A 127
GLY A 128
ILE A 152
ASP A 153
VAL A 156
ASP A 182
GLY A 183
 None
 0.39A 3bwcA-1xj5A:
38.9		 3bwcA-1xj5A:
40.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1xj5 SPERMIDINE SYNTHASE
1

(Arabidopsis
thaliana) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 ILE A 127
GLY A 128
ILE A 152
VAL A 157
ASP A 182
GLY A 183
 None
 1.19A 3bwcA-1xj5A:
38.9		 3bwcA-1xj5A:
40.18
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2b2c SPERMIDINE SYNTHASE

(Caenorhabditis
elegans) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 GLN A  64
ILE A 140
ASP A 141
VAL A 144
GLY A 171
 None
 0.74A 3bwcA-2b2cA:
37.1		 3bwcA-2b2cA:
42.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2b2c SPERMIDINE SYNTHASE

(Caenorhabditis
elegans) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 GLN A  64
TYR A  94
GLY A 117
ASP A 141
VAL A 144
GLN A 221
 None
 1.11A 3bwcA-2b2cA:
37.1		 3bwcA-2b2cA:
42.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2b2c SPERMIDINE SYNTHASE

(Caenorhabditis
elegans) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 GLN A  64
TYR A  94
ILE A 115
GLY A 116
ASP A 141
VAL A 144
GLN A 221
 None
 0.82A 3bwcA-2b2cA:
37.1		 3bwcA-2b2cA:
42.41
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2b2c SPERMIDINE SYNTHASE

(Caenorhabditis
elegans) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 GLN A  64
TYR A  94
ILE A 115
GLY A 116
ILE A 140
ASP A 141
VAL A 144
 None
 0.81A 3bwcA-2b2cA:
37.1		 3bwcA-2b2cA:
42.41
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.
2cdq ASPARTOKINASE

(Arabidopsis
thaliana) 		PF00696
(AA_kinase) 		5 ILE A 304
GLY A 241
VAL A 195
GLY A 302
THR A 238
 None
 1.01A 3bwcA-2cdqA:
2.3		 3bwcA-2cdqA:
19.73
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.
2fvl ALDO-KETO REDUCTASE
FAMILY 1, MEMBER C4

(Homo sapiens) 		PF00248
(Aldo_ket_red) 		5 HIS A 117
ILE A 163
GLY A 164
VAL A 214
ASP A  12
 NAP  A1001 (-4.4A)
None
None
None
None
 1.05A 3bwcA-2fvlA:
undetectable		 3bwcA-2fvlA:
23.40
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.
2gwr DNA-BINDING RESPONSE
REGULATOR MTRA

(Mycobacterium
tuberculosis) 		PF00072
(Response_reg)
PF00486
(Trans_reg_C) 		5 ILE A  65
GLY A  64
ILE A  79
VAL A  11
GLY A  94
 None
 0.93A 3bwcA-2gwrA:
undetectable		 3bwcA-2gwrA:
23.57
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.
2ipf (3(17)ALPHA-HYDROXYS
TEROID
DEHYDROGENASE)

(Mus musculus) 		PF00248
(Aldo_ket_red) 		5 HIS A 117
ILE A 163
GLY A 164
VAL A 214
ASP A  12
 FFA  A   3 ( 4.1A)
None
None
None
None
 1.03A 3bwcA-2ipfA:
undetectable		 3bwcA-2ipfA:
23.82
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.
2ipj ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C2

(Homo sapiens) 		PF00248
(Aldo_ket_red) 		5 HIS A 117
ILE A 163
GLY A 164
VAL A 214
ASP A  12
 FFA  A 325 ( 3.8A)
None
None
None
None
 1.02A 3bwcA-2ipjA:
undetectable		 3bwcA-2ipjA:
24.23
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.
2jh9 VP4 CORE PROTEIN

(Bluetongue
virus) 		PF05059
(Orbi_VP4) 		5 TYR A 185
ILE A 305
ILE A 196
VAL A 193
GLY A 289
 None
 1.01A 3bwcA-2jh9A:
3.3		 3bwcA-2jh9A:
18.79
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.
2nq9 ENDONUCLEASE 4

(Escherichia
coli) 		PF01261
(AP_endonuc_2) 		5 ILE A   4
GLY A   5
VAL A   8
THR A  27
GLN A  65
 None
 1.04A 3bwcA-2nq9A:
undetectable		 3bwcA-2nq9A:
21.30
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.
2nxo HYPOTHETICAL PROTEIN
SCO4506

(Streptomyces
coelicolor) 		PF02621
(VitK2_biosynth) 		5 ILE A 149
ASP A 135
ASP A 151
GLY A 150
THR A 107
 None
 1.05A 3bwcA-2nxoA:
undetectable		 3bwcA-2nxoA:
20.78
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.
2oaj PROTEIN SNI1

(Saccharomyces
cerevisiae) 		PF08596
(Lgl_C) 		5 ILE A 214
GLY A 176
VAL A 157
GLY A 180
THR A 162
 None
 1.00A 3bwcA-2oajA:
2.1		 3bwcA-2oajA:
15.36
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.
2p68 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
REDUCTASE

(Aquifex
aeolicus) 		PF13561
(adh_short_C2) 		6 GLN A 209
TYR A 157
ILE A 190
GLY A 188
ILE A 210
GLY A 216
 None
 1.04A 3bwcA-2p68A:
5.0		 3bwcA-2p68A:
19.37
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.
2ph3 3-OXOACYL-[ACYL
CARRIER PROTEIN]
REDUCTASE

(Thermus
thermophilus) 		PF13561
(adh_short_C2) 		5 GLN A 204
TYR A 152
GLY A 183
ILE A 205
GLY A 211
 None
 0.98A 3bwcA-2ph3A:
5.7		 3bwcA-2ph3A:
20.65
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.
2ph3 3-OXOACYL-[ACYL
CARRIER PROTEIN]
REDUCTASE

(Thermus
thermophilus) 		PF13561
(adh_short_C2) 		5 GLN A 204
TYR A 152
ILE A 185
GLY A 183
GLY A 211
 None
 0.91A 3bwcA-2ph3A:
5.7		 3bwcA-2ph3A:
20.65
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2pt6 SPERMIDINE SYNTHASE

(Plasmodium
falciparum) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		9 GLN A  72
TYR A 102
HIS A 103
GLY A 124
ILE A 148
ASP A 149
VAL A 152
ASP A 178
GLN A 229
 S4M  A 501 (-3.5A)
S4M  A 501 (-4.9A)
S4M  A 501 (-3.7A)
S4M  A 501 (-3.4A)
S4M  A 501 (-3.9A)
None
S4M  A 501 ( 4.2A)
S4M  A 501 (-3.3A)
None
 0.66A 3bwcA-2pt6A:
38.8		 3bwcA-2pt6A:
38.72
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.
2vdt LEVANSUCRASE

(Bacillus
subtilis) 		PF02435
(Glyco_hydro_68) 		5 ILE A 374
GLY A 361
VAL A 337
ASP A 358
GLN A  58
 None
 1.05A 3bwcA-2vdtA:
undetectable		 3bwcA-2vdtA:
22.49
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2zsu SPERMIDINE SYNTHASE

(Pyrococcus
horikoshii) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 GLN A  32
TYR A  62
GLY A  85
ASP A 109
VAL A 112
GLN A 194
 None
AG3  A1001 (-4.5A)
AG3  A1001 ( 4.9A)
None
None
AG3  A1001 ( 4.1A)
 1.22A 3bwcA-2zsuA:
33.0		 3bwcA-2zsuA:
32.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2zsu SPERMIDINE SYNTHASE

(Pyrococcus
horikoshii) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		11 GLN A  32
TYR A  62
HIS A  63
ILE A  83
GLY A  84
ILE A 108
ASP A 109
VAL A 112
ASP A 144
GLY A 145
GLN A 194
 None
AG3  A1001 (-4.5A)
AG3  A1001 (-4.0A)
None
None
None
None
None
None
None
AG3  A1001 ( 4.1A)
 0.63A 3bwcA-2zsuA:
33.0		 3bwcA-2zsuA:
32.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3anx SPERMIDINE SYNTHASE

(Thermus
thermophilus) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 GLN A  33
TYR A  63
HIS A  64
GLY A  85
ILE A 109
ASP A 110
ASP A 140
 MTA  A 315 (-3.7A)
None
None
MTA  A 315 (-3.2A)
MTA  A 315 (-3.7A)
None
MTA  A 315 (-3.9A)
 0.57A 3bwcA-3anxA:
32.3		 3bwcA-3anxA:
34.03
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3anx SPERMIDINE SYNTHASE

(Thermus
thermophilus) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 TYR A  63
HIS A  64
GLY A  85
ILE A 109
GLN A 194
 None
None
MTA  A 315 (-3.2A)
MTA  A 315 (-3.7A)
None
 0.88A 3bwcA-3anxA:
32.3		 3bwcA-3anxA:
34.03
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.
3c6m SPERMINE SYNTHASE

(Homo sapiens) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 GLN A 148
TYR A 177
GLY A 198
ILE A 221
ASP A 222
VAL A 225
ASP A 255
 MTA  A 401 (-3.5A)
SPM  A 501 (-4.2A)
MTA  A 401 (-3.3A)
MTA  A 401 (-3.8A)
None
MTA  A 401 (-4.2A)
MTA  A 401 (-3.6A)
 0.41A 3bwcA-3c6mA:
23.8		 3bwcA-3c6mA:
24.40
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.
3c6m SPERMINE SYNTHASE

(Homo sapiens) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 GLN A 148
TYR A 177
GLY A 199
ASP A 222
VAL A 225
 MTA  A 401 (-3.5A)
SPM  A 501 (-4.2A)
MTA  A 401 (-3.9A)
None
MTA  A 401 (-4.2A)
 0.98A 3bwcA-3c6mA:
23.8		 3bwcA-3c6mA:
24.40
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.
3cxl N-CHIMERIN

(Homo sapiens) 		PF00017
(SH2)
PF00130
(C1_1)
PF00620
(RhoGAP) 		5 ILE A 122
GLY A 120
VAL A 105
GLY A 228
THR A 118
 None
 0.97A 3bwcA-3cxlA:
undetectable		 3bwcA-3cxlA:
22.72
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.
3dkn PREPROTEIN
TRANSLOCASE SUBUNIT
SECY

(Canis lupus) 		PF00344
(SecY) 		5 ILE A 134
GLY A  49
ILE A  52
GLY A 133
THR A  47
 None
 0.95A 3bwcA-3dknA:
undetectable		 3bwcA-3dknA:
20.99
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.
3ezl ACETOACETYL-COA
REDUCTASE

(Burkholderia
pseudomallei) 		PF00106
(adh_short) 		5 TYR A 155
ILE A 188
GLY A 186
ILE A 208
GLY A 214
 None
 1.01A 3bwcA-3ezlA:
4.4		 3bwcA-3ezlA:
25.23
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.
3ftp 3-OXOACYL-[ACYL-CARR
IER PROTEIN]
REDUCTASE

(Burkholderia
pseudomallei) 		PF13561
(adh_short_C2) 		5 GLN A 208
TYR A 156
GLY A 187
ILE A 209
GLY A 215
 None
 1.03A 3bwcA-3ftpA:
5.8		 3bwcA-3ftpA:
26.48
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.
3ftp 3-OXOACYL-[ACYL-CARR
IER PROTEIN]
REDUCTASE

(Burkholderia
pseudomallei) 		PF13561
(adh_short_C2) 		5 GLN A 208
TYR A 156
ILE A 189
GLY A 187
GLY A 215
 None
 0.94A 3bwcA-3ftpA:
5.8		 3bwcA-3ftpA:
26.48
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.
3fyd PROBABLE
DIMETHYLADENOSINE
TRANSFERASE

(Methanocaldococcus
jannaschii) 		PF00398
(RrnaAD) 		5 ILE A  37
GLY A  38
ILE A  60
ASP A  61
ASP A  84
 None
 0.65A 3bwcA-3fydA:
11.1		 3bwcA-3fydA:
19.61
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.
3gk3 ACETOACETYL-COA
REDUCTASE

(Burkholderia
pseudomallei) 		PF13561
(adh_short_C2) 		5 GLN A 207
TYR A 154
GLY A 185
ILE A 208
GLY A 214
 None
PO4  A 249 (-4.6A)
PO4  A 249 (-4.8A)
None
None
 0.96A 3bwcA-3gk3A:
5.0		 3bwcA-3gk3A:
23.73
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.
3gry DIMETHYLADENOSINE
TRANSFERASE

(Methanocaldococcus
jannaschii) 		PF00398
(RrnaAD) 		5 ILE A  37
GLY A  38
ILE A  60
ASP A  61
ASP A  84
 None
SAM  A 300 (-3.3A)
SAM  A 300 (-3.9A)
None
SAM  A 300 (-3.7A)
 0.47A 3bwcA-3gryA:
11.9		 3bwcA-3gryA:
20.81
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.
3hde LYSOZYME

(Escherichia
virus Lambda) 		PF00959
(Phage_lysozyme) 		5 ILE A  20
GLY A 100
ILE A  18
VAL A  82
GLY A  16
 None
 0.99A 3bwcA-3hdeA:
undetectable		 3bwcA-3hdeA:
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.
3hea ARYLESTERASE

(Pseudomonas
fluorescens) 		PF00561
(Abhydrolase_1) 		5 GLN A 260
GLY A 219
ILE A 217
GLY A 119
GLN A 169
 SO4  A 277 (-3.0A)
None
None
None
None
 0.81A 3bwcA-3heaA:
2.7		 3bwcA-3heaA:
24.32
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.
3hl1 FERRITIN LIKE
PROTEIN

(Caulobacter
vibrioides) 		PF12902
(Ferritin-like) 		5 GLY A 141
ASP A 132
ASP A 148
GLY A 144
THR A 127
 None
None
None
UNL  A 317 ( 4.4A)
None
 0.90A 3bwcA-3hl1A:
undetectable		 3bwcA-3hl1A:
23.89
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.
3i7f ASPARTYL-TRNA
SYNTHETASE

(Entamoeba
histolytica) 		PF00152
(tRNA-synt_2)
PF01336
(tRNA_anti-codon) 		5 HIS A 326
ILE A 519
GLY A 515
VAL A 315
THR A 469
 None
 1.04A 3bwcA-3i7fA:
undetectable		 3bwcA-3i7fA:
19.75
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.
3ifw UBIQUITIN
CARBOXYL-TERMINAL
HYDROLASE ISOZYME L1

(Homo sapiens) 		PF01088
(Peptidase_C12) 		5 ILE A  93
GLY A  94
ILE A 163
ASP A 176
GLY A 177
 None
 0.78A 3bwcA-3ifwA:
undetectable		 3bwcA-3ifwA:
21.12
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.
3khz PUTATIVE DIPEPTIDASE
SACOL1801

(Staphylococcus
aureus) 		PF01546
(Peptidase_M20) 		5 ILE A 145
GLY A  68
ILE A  66
ASP A  64
GLY A 146
 None
 1.04A 3bwcA-3khzA:
undetectable		 3bwcA-3khzA:
22.60
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.
3l4b TRKA K+ CHANNEL
PROTIEN TM1088B

(Thermotoga
maritima) 		PF02080
(TrkA_C)
PF02254
(TrkA_N) 		5 GLY C   7
ASP C  32
ASP C  51
GLY C  52
THR C  73
 None
 0.64A 3bwcA-3l4bC:
5.4		 3bwcA-3l4bC:
23.10
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.
3lxu TRIPEPTIDYL-PEPTIDAS
E 2

(Drosophila
melanogaster) 		PF00082
(Peptidase_S8)
PF12580
(TPPII)
PF12583
(TPPII_N) 		5 ILE X 394
GLY X 395
ASP X 387
VAL X 382
THR X 436
 None
 0.99A 3bwcA-3lxuX:
3.9		 3bwcA-3lxuX:
13.19
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.
3nhz TWO COMPONENT SYSTEM
TRANSCRIPTIONAL
REGULATOR MTRA

(Mycobacterium
tuberculosis) 		PF00072
(Response_reg) 		5 ILE A  65
GLY A  64
ILE A  79
VAL A  11
GLY A  94
 None
 0.93A 3bwcA-3nhzA:
3.2		 3bwcA-3nhzA:
18.75
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3o4f SPERMIDINE SYNTHASE

(Escherichia
coli) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 ILE A  84
ASP A 110
VAL A 113
ASP A 140
GLY A 141
 None
 0.94A 3bwcA-3o4fA:
31.7		 3bwcA-3o4fA:
40.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3o4f SPERMIDINE SYNTHASE

(Escherichia
coli) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 ILE A  84
GLY A  85
ILE A 109
VAL A 114
ASP A 140
GLY A 141
 None
 1.34A 3bwcA-3o4fA:
31.7		 3bwcA-3o4fA:
40.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3o4f SPERMIDINE SYNTHASE

(Escherichia
coli) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		5 ILE A  84
ILE A 109
ASP A 110
ASP A 140
GLY A 141
 None
 1.05A 3bwcA-3o4fA:
31.7		 3bwcA-3o4fA:
40.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3o4f SPERMIDINE SYNTHASE

(Escherichia
coli) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 TYR A  63
HIS A  64
ILE A  84
GLY A  85
ILE A 109
ASP A 140
GLY A 141
 None
 0.67A 3bwcA-3o4fA:
31.7		 3bwcA-3o4fA:
40.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3o4f SPERMIDINE SYNTHASE

(Escherichia
coli) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 TYR A  63
HIS A  64
ILE A  84
GLY A  85
ILE A 109
GLY A 141
GLN A 191
 None
 0.92A 3bwcA-3o4fA:
31.7		 3bwcA-3o4fA:
40.45
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3o4f SPERMIDINE SYNTHASE

(Escherichia
coli) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 TYR A  63
HIS A  64
ILE A  84
GLY A  85
VAL A 113
ASP A 140
GLY A 141
 None
 0.75A 3bwcA-3o4fA:
31.7		 3bwcA-3o4fA:
40.45
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.
3osu 3-OXOACYL-[ACYL-CARR
IER-PROTEIN]
REDUCTASE

(Staphylococcus
aureus) 		PF13561
(adh_short_C2) 		5 GLN A 206
TYR A 154
ILE A 187
GLY A 185
GLY A 213
 None
PEG  A 247 (-4.2A)
None
None
None
 1.00A 3bwcA-3osuA:
5.7		 3bwcA-3osuA:
23.08
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rw9 SPERMIDINE SYNTHASE

(Homo sapiens) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		9 GLN A  49
TYR A  79
ILE A 100
GLY A 101
ILE A 125
ASP A 126
VAL A 129
ASP A 155
GLY A 156
 DSH  A 303 (-3.6A)
DSH  A 303 ( 4.9A)
None
DSH  A 303 (-3.4A)
DSH  A 303 (-3.8A)
None
DSH  A 303 (-4.5A)
DSH  A 303 (-3.5A)
DSH  A 303 (-3.7A)
 0.54A 3bwcA-3rw9A:
39.7		 3bwcA-3rw9A:
42.86
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3rw9 SPERMIDINE SYNTHASE

(Homo sapiens) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		7 GLN A  49
TYR A  79
ILE A 125
VAL A 129
ASP A 155
GLY A 156
GLN A 206
 DSH  A 303 (-3.6A)
DSH  A 303 ( 4.9A)
DSH  A 303 (-3.8A)
DSH  A 303 (-4.5A)
DSH  A 303 (-3.5A)
DSH  A 303 (-3.7A)
None
 0.71A 3bwcA-3rw9A:
39.7		 3bwcA-3rw9A:
42.86
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.
3rwb PYRIDOXAL
4-DEHYDROGENASE

(Mesorhizobium
loti) 		PF13561
(adh_short_C2) 		5 TYR A 154
ILE A 187
GLY A 185
VAL A 246
GLY A 214
 NAD  A 251 ( 4.5A)
NAD  A 251 (-4.4A)
4PL  A 252 (-4.2A)
GOL  A 249 ( 4.7A)
None
 1.01A 3bwcA-3rwbA:
5.0		 3bwcA-3rwbA:
20.77
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.
3s6m PEPTIDYL-PROLYL
CIS-TRANS ISOMERASE

(Burkholderia
pseudomallei) 		PF00160
(Pro_isomerase) 		5 ILE A  11
VAL A 139
ASP A 131
GLY A 129
THR A   6
 None
 1.05A 3bwcA-3s6mA:
undetectable		 3bwcA-3s6mA:
17.76
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.
4cql ESTRADIOL
17-BETA-DEHYDROGENAS
E 8

(Homo sapiens) 		PF13561
(adh_short_C2) 		5 TYR A 169
ILE A 202
GLY A 200
ILE A 222
GLY A 228
 None
NAD  A 301 (-3.9A)
None
None
None
 1.02A 3bwcA-4cqlA:
5.8		 3bwcA-4cqlA:
21.00
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.
4hp8 2-DEOXY-D-GLUCONATE
3-DEHYDROGENASE

(Agrobacterium
fabrum) 		PF13561
(adh_short_C2) 		5 TYR A 152
ILE A 185
GLY A 183
ILE A 207
GLY A 213
 NAP  A 301 (-4.5A)
NAP  A 301 (-4.3A)
None
None
None
 1.03A 3bwcA-4hp8A:
5.7		 3bwcA-4hp8A:
22.68
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.
4jn6 ACETALDEHYDE
DEHYDROGENASE

(Mycobacterium
tuberculosis) 		PF01118
(Semialdhyde_dh)
PF09290
(AcetDehyd-dimer) 		5 TYR B 237
ILE B 133
GLY B 129
GLY B 177
THR B 132
 None
 1.06A 3bwcA-4jn6B:
4.7		 3bwcA-4jn6B:
23.56
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.
4jro FABG PROTEIN

(Listeria
monocytogenes) 		PF13561
(adh_short_C2) 		5 GLN A 207
TYR A 155
GLY A 186
ILE A 208
GLY A 214
 None
 1.03A 3bwcA-4jroA:
5.8		 3bwcA-4jroA:
23.68
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.
4jro FABG PROTEIN

(Listeria
monocytogenes) 		PF13561
(adh_short_C2) 		5 GLN A 207
TYR A 155
ILE A 188
GLY A 186
GLY A 214
 None
 0.96A 3bwcA-4jroA:
5.8		 3bwcA-4jroA:
23.68
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.
4k6c ACETOACETYL-COA
REDUCTASE

(Burkholderia
cenocepacia) 		PF13561
(adh_short_C2) 		5 GLN A 206
TYR A 153
GLY A 184
ILE A 207
GLY A 213
 None
 0.91A 3bwcA-4k6cA:
5.2		 3bwcA-4k6cA:
23.89
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.
4oqq DEOXYRIBONUCLEOSIDE
REGULATOR

(Bacillus
subtilis) 		PF04198
(Sugar-bind) 		5 GLY A 113
ILE A 111
ASP A 110
VAL A 106
GLY A 199
 None
 1.00A 3bwcA-4oqqA:
undetectable		 3bwcA-4oqqA:
20.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4uoe SPERMIDINE SYNTHASE

(Plasmodium
falciparum) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 GLN A  72
HIS A 103
GLY A 124
ILE A 148
ASP A 178
GLN A 229
 MTA  A 401 (-3.3A)
None
MTA  A 401 (-3.5A)
MTA  A 401 (-3.8A)
MTA  A 401 (-3.2A)
4ZY  A 501 (-4.2A)
 0.83A 3bwcA-4uoeA:
38.3		 3bwcA-4uoeA:
40.13
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4uoe SPERMIDINE SYNTHASE

(Plasmodium
falciparum) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		8 GLN A  72
TYR A 102
HIS A 103
GLY A 124
ILE A 148
ASP A 149
VAL A 152
ASP A 178
 MTA  A 401 (-3.3A)
4ZY  A 501 (-4.3A)
None
MTA  A 401 (-3.5A)
MTA  A 401 (-3.8A)
None
MTA  A 401 (-4.3A)
MTA  A 401 (-3.2A)
 0.39A 3bwcA-4uoeA:
38.3		 3bwcA-4uoeA:
40.13
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4yv2 SPERMIDINE SYNTHASE,
PUTATIVE

(Trypanosoma
cruzi) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		6 GLN A  40
GLY A  96
ASP A 120
VAL A 123
THR A 169
GLN A 201
 S4M  A 301 (-3.4A)
S4M  A 301 ( 4.6A)
None
S4M  A 301 (-4.3A)
S4M  A 301 (-4.7A)
None
 1.09A 3bwcA-4yv2A:
46.7		 3bwcA-4yv2A:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4yv2 SPERMIDINE SYNTHASE,
PUTATIVE

(Trypanosoma
cruzi) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		12 GLN A  40
TYR A  73
HIS A  74
ILE A  94
GLY A  95
ILE A 119
ASP A 120
VAL A 123
ASP A 149
GLY A 150
THR A 169
GLN A 201
 S4M  A 301 (-3.4A)
S4M  A 301 (-4.4A)
S4M  A 301 (-4.0A)
None
S4M  A 301 (-3.5A)
S4M  A 301 (-3.9A)
None
S4M  A 301 (-4.3A)
S4M  A 301 (-3.9A)
S4M  A 301 (-3.6A)
S4M  A 301 (-4.7A)
None
 0.49A 3bwcA-4yv2A:
46.7		 3bwcA-4yv2A:
100.00
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.
4zxz LEVOGLUCOSAN KINASE

(Lipomyces
starkeyi) 		PF03702
(AnmK) 		5 ILE A 187
GLY A 329
ILE A 220
ASP A 235
GLY A 216
 None
 1.02A 3bwcA-4zxzA:
undetectable		 3bwcA-4zxzA:
21.54
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.
5aa6 VANADIUM-DEPENDENT
BROMOPEROXIDASE 2

(Ascophyllum
nodosum) 		no annotation 5 ILE A  64
ILE A  66
ASP A 152
VAL A 151
GLY A  65
 None
 1.00A 3bwcA-5aa6A:
undetectable		 3bwcA-5aa6A:
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.
5cej 3-OXOACYL-[ACYL-CARR
IER PROTEIN]
REDUCTASE

(Yersinia pestis) 		PF13561
(adh_short_C2) 		5 GLN A 203
TYR A 151
ILE A 184
GLY A 182
GLY A 210
 None
 0.93A 3bwcA-5cejA:
5.5		 3bwcA-5cejA:
21.84
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.
5dsy POLY [ADP-RIBOSE]
POLYMERASE 2

(Homo sapiens) 		PF00644
(PARP) 		5 ILE A 533
GLY A 506
ASP A 530
GLY A 532
THR A 540
 None
 1.00A 3bwcA-5dsyA:
undetectable		 3bwcA-5dsyA:
22.22
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.
5gjw VOLTAGE-DEPENDENT
CALCIUM CHANNEL
SUBUNIT
ALPHA-2/DELTA-1

(Oryctolagus
cuniculus) 		PF00092
(VWA)
PF08399
(VWA_N)
PF08473
(VGCC_alpha2) 		5 GLN F 981
HIS F 526
ILE F 534
GLY F 535
GLN F 530
 None
 0.98A 3bwcA-5gjwF:
undetectable		 3bwcA-5gjwF:
13.70
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.
5hwq HYDROXYMETHYLGLUTARY
L-COA SYNTHASE

(Myxococcus
xanthus) 		PF01154
(HMG_CoA_synt_N)
PF08540
(HMG_CoA_synt_C) 		5 ILE A 335
GLY A 336
ASP A 178
GLY A 351
GLN A 296
 None
 1.05A 3bwcA-5hwqA:
undetectable		 3bwcA-5hwqA:
19.63
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.
5t7a BH0236 PROTEIN

(Bacillus
halodurans) 		no annotation 5 GLY A 943
ILE A 941
VAL A 988
ASP A 930
GLY A 929
 None
 1.04A 3bwcA-5t7aA:
undetectable		 3bwcA-5t7aA:
17.97
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.
5wcj METHYLTRANSFERASE-LI
KE PROTEIN 13

(Homo sapiens) 		PF01564
(Spermine_synth) 		6 HIS A 473
GLY A 501
ILE A 525
ASP A 526
ASP A 551
GLY A 552
 None
SAH  A 705 (-3.5A)
SAH  A 705 (-3.6A)
None
SAH  A 705 (-3.4A)
SAH  A 705 (-3.8A)
 1.36A 3bwcA-5wcjA:
17.0		 3bwcA-5wcjA:
24.54
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.
5wcj METHYLTRANSFERASE-LI
KE PROTEIN 13

(Homo sapiens) 		PF01564
(Spermine_synth) 		6 HIS A 474
GLY A 501
ILE A 525
ASP A 526
ASP A 551
GLY A 552
 None
SAH  A 705 (-3.5A)
SAH  A 705 (-3.6A)
None
SAH  A 705 (-3.4A)
SAH  A 705 (-3.8A)
 0.78A 3bwcA-5wcjA:
17.0		 3bwcA-5wcjA:
24.54
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.
5ybw ASPARTATE RACEMASE

(Scapharca
broughtonii) 		no annotation 6 ILE A  22
GLY A 167
ASP A  14
VAL A  10
ASP A  20
THR A 170
 None
 1.39A 3bwcA-5ybwA:
2.9		 3bwcA-5ybwA:
undetectable
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.
6bq6 THERMOSPERMINE
SYNTHASE

(Medicago
truncatula) 		no annotation 7 GLN A  54
TYR A  84
HIS A  85
GLY A 106
ILE A 130
ASP A 131
VAL A 134
 None
TER  A 402 (-4.6A)
None
TER  A 402 ( 4.1A)
None
None
None
 0.72A 3bwcA-6bq6A:
32.0		 3bwcA-6bq6A:
undetectable
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.
6bq6 THERMOSPERMINE
SYNTHASE

(Medicago
truncatula) 		no annotation 7 TYR A  84
HIS A  85
GLY A 106
ILE A 130
ASP A 131
VAL A 134
ASP A 160
 TER  A 402 (-4.6A)
None
TER  A 402 ( 4.1A)
None
None
None
None
 0.77A 3bwcA-6bq6A:
32.0		 3bwcA-6bq6A:
undetectable
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.
6bq6 THERMOSPERMINE
SYNTHASE

(Medicago
truncatula) 		no annotation 6 TYR A  84
HIS A  85
GLY A 106
ILE A 130
ASP A 160
GLN A 214
 TER  A 402 (-4.6A)
None
TER  A 402 ( 4.1A)
None
None
TER  A 402 ( 3.7A)
 0.84A 3bwcA-6bq6A:
32.0		 3bwcA-6bq6A:
undetectable
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.
6f2u ALDO-KETO REDUCTASE
FAMILY 1 MEMBER C3

(Homo sapiens) 		no annotation 5 HIS A 117
ILE A 163
GLY A 164
VAL A 214
ASP A  12
 CJ2  A 402 ( 3.8A)
None
None
None
None
 1.04A 3bwcA-6f2uA:
undetectable		 3bwcA-6f2uA:
undetectable
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.
1gg4 UDP-N-ACETYLMURAMOYL
ALANYL-D-GLUTAMYL-2,
6-DIAMINOPIMELATE-D-
ALANYL-D-ALANYL
LIGASE

(Escherichia
coli) 		PF01225
(Mur_ligase)
PF02875
(Mur_ligase_C)
PF08245
(Mur_ligase_M) 		4 LEU A  65
GLN A  77
ASP A  55
ASP A  72
 None
 1.36A 3bwcA-1gg4A:
3.2		 3bwcA-1gg4A:
21.27
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3anx SPERMIDINE SYNTHASE

(Thermus
thermophilus) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		4 LEU A  49
GLN A  54
ASP A 108
ASP A 158
 MTA  A 315 ( 4.4A)
MTA  A 315 (-2.4A)
MTA  A 315 (-3.3A)
MTA  A 315 (-4.9A)
 1.02A 3bwcA-3anxA:
32.3		 3bwcA-3anxA:
34.03
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.
3t6w LACCASE

(Steccherinum
ochraceum) 		PF00394
(Cu-oxidase)
PF07731
(Cu-oxidase_2)
PF07732
(Cu-oxidase_3) 		4 LEU A  59
GLN A 116
ASP A 460
ASP A 456
 None
 1.40A 3bwcA-3t6wA:
0.0		 3bwcA-3t6wA:
20.73
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.
3wrf NON-REDUCING END
BETA-L-ARABINOFURANO
SIDASE

(Bifidobacterium
longum) 		PF07944
(Glyco_hydro_127) 		4 LEU A 598
GLN A 595
ASP A 571
ASP A 606
 None
 1.35A 3bwcA-3wrfA:
0.0		 3bwcA-3wrfA:
18.61
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.
4bbw SIALIDASE
(NEURAMINIDASE)

(Bacteroides
thetaiotaomicron) 		PF13088
(BNR_2)
PF14873
(BNR_assoc_N) 		4 LEU A 346
GLN A 347
ASP A 229
ASP A 221
 None
 1.05A 3bwcA-4bbwA:
0.0		 3bwcA-4bbwA:
20.56
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4yv2 SPERMIDINE SYNTHASE,
PUTATIVE

(Trypanosoma
cruzi) 		PF01564
(Spermine_synth)
PF17284
(Spermine_synt_N) 		4 LEU A  59
GLN A  64
ASP A 118
ASP A 168
 None
S4M  A 301 (-4.2A)
S4M  A 301 (-3.0A)
S4M  A 301 (-3.1A)
 0.29A 3bwcA-4yv2A:
46.7		 3bwcA-4yv2A:
100.00
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.
6bq6 THERMOSPERMINE
SYNTHASE

(Medicago
truncatula) 		no annotation 4 LEU A  70
GLN A  75
ASP A 129
ASP A 178
 None
TER  A 402 ( 4.9A)
TER  A 402 ( 4.4A)
TER  A 402 (-4.1A)
 0.79A 3bwcA-6bq6A:
32.0		 3bwcA-6bq6A:
undetectable