SIMILAR PATTERNS OF AMINO ACIDS FOR 4URN_B_NOVB2000_1

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 ASP C 360
ARG C 366
ILE C 342
ARG C 373
THR C 298
 None
 1.37A 4urnB-1a5lC:
undetectable		 4urnB-1a5lC:
17.88
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1aj6 GYRASE

(Escherichia
coli) 		PF02518
(HATPase_c) 		7 ASN A  46
GLU A  50
ASP A  73
ARG A  76
PRO A  79
ILE A  94
THR A 165
 NOV  A   1 (-4.0A)
NOV  A   1 (-3.8A)
NOV  A   1 (-3.5A)
NOV  A   1 (-3.5A)
NOV  A   1 (-4.2A)
NOV  A   1 ( 4.4A)
NOV  A   1 ( 4.1A)
 0.56A 4urnB-1aj6A:
26.2		 4urnB-1aj6A:
52.42
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.
1b63 MUTL

(Escherichia
coli) 		PF01119
(DNA_mis_repair)
PF13589
(HATPase_c_3) 		5 ASN A  33
SER A  34
ASP A  36
ASP A  58
THR A 143
 MG  A 701 ( 2.5A)
ANP  A 380 ( 3.8A)
None
ANP  A 380 (-3.6A)
ANP  A 380 (-3.7A)
 0.29A 4urnB-1b63A:
14.9		 4urnB-1b63A:
22.04
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.
1ea6 PMS1 PROTEIN HOMOLOG
2

(Homo sapiens) 		PF01119
(DNA_mis_repair)
PF13589
(HATPase_c_3) 		5 ASN A  45
SER A  46
ASP A  48
ASP A  70
THR A 155
 MG  A1365 ( 3.0A)
ADP  A1366 ( 3.9A)
None
ADP  A1366 (-3.4A)
ADP  A1366 ( 4.0A)
 0.43A 4urnB-1ea6A:
15.7		 4urnB-1ea6A:
20.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1kij DNA GYRASE SUBUNIT B

(Thermus
thermophilus) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		9 ASN A  45
ASP A  48
GLU A  49
ASP A  72
ARG A  75
PRO A  78
ILE A  93
ARG A 135
THR A 166
 NOV  A 400 (-3.8A)
NOV  A 400 (-4.5A)
NOV  A 400 (-3.6A)
NOV  A 400 (-3.1A)
NOV  A 400 (-3.4A)
NOV  A 400 (-4.4A)
NOV  A 400 (-4.5A)
NOV  A 400 (-2.7A)
NOV  A 400 (-3.3A)
 0.72A 4urnB-1kijA:
25.9		 4urnB-1kijA:
32.07
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1s14 TOPOISOMERASE IV
SUBUNIT B

(Escherichia
coli) 		PF02518
(HATPase_c) 		11 ASN A1042
SER A1043
ASP A1045
GLU A1046
ASP A1069
ARG A1072
MET A1074
PRO A1075
ILE A1090
ARG A1132
THR A1163
 NOV  A1300 (-3.7A)
NOV  A1300 (-3.6A)
None
NOV  A1300 (-3.7A)
NOV  A1300 (-3.4A)
NOV  A1300 (-3.1A)
NOV  A1300 (-3.7A)
NOV  A1300 (-4.5A)
NOV  A1300 ( 4.6A)
NOV  A1300 (-2.9A)
NOV  A1300 ( 4.0A)
 0.63A 4urnB-1s14A:
26.4		 4urnB-1s14A:
38.33
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1s16 TOPOISOMERASE IV
SUBUNIT B

(Escherichia
coli) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		11 ASN A1042
SER A1043
ASP A1045
GLU A1046
ASP A1069
ARG A1072
MET A1074
PRO A1075
ILE A1090
ARG A1132
THR A1163
 ANP  A1500 (-3.2A)
ANP  A1500 ( 4.0A)
None
ANP  A1500 (-3.7A)
ANP  A1500 (-3.5A)
None
ANP  A1500 (-4.3A)
None
ANP  A1500 ( 3.2A)
None
ANP  A1500 (-3.7A)
 0.83A 4urnB-1s16A:
27.2		 4urnB-1s16A:
30.50
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1s16 TOPOISOMERASE IV
SUBUNIT B

(Escherichia
coli) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		5 ASP A1045
GLU A1046
ASP A1069
ILE A1116
THR A1163
 None
ANP  A1500 (-3.7A)
ANP  A1500 (-3.5A)
ANP  A1500 (-4.1A)
ANP  A1500 (-3.7A)
 1.29A 4urnB-1s16A:
27.2		 4urnB-1s16A:
30.50
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.
1t6s CONSERVED
HYPOTHETICAL PROTEIN

(Chlorobaculum
tepidum) 		PF04079
(SMC_ScpB) 		5 ASN A  49
ASP A  46
GLU A  47
ASP A  51
ARG A   5
 None
NO3  A 407 ( 4.9A)
None
None
None
 1.19A 4urnB-1t6sA:
undetectable		 4urnB-1t6sA:
19.91
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.
1we5 PUTATIVE FAMILY 31
GLUCOSIDASE YICI

(Escherichia
coli) 		PF01055
(Glyco_hydro_31)
PF13802
(Gal_mutarotas_2) 		5 SER A 431
ASP A 432
ASP A 429
ILE A 421
THR A 390
 None
 1.34A 4urnB-1we5A:
undetectable		 4urnB-1we5A:
15.34
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.
1xmb IAA-AMINO ACID
HYDROLASE HOMOLOG 2

(Arabidopsis
thaliana) 		PF01546
(Peptidase_M20)
PF07687
(M20_dimer) 		5 ASP A 406
GLU A 405
ARG A  56
MET A  51
THR A 144
 None
 1.27A 4urnB-1xmbA:
undetectable		 4urnB-1xmbA:
20.24
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.
1z5a TYPE II DNA
TOPOISOMERASE VI
SUBUNIT B

(Sulfolobus
shibatae) 		PF02518
(HATPase_c)
PF05833
(FbpA)
PF09239
(Topo-VIb_trans) 		5 ASN A  42
SER A  43
ASP A  45
ASP A  76
THR A 170
 MG  A1001 ( 2.6A)
ADP  A2001 ( 3.9A)
None
ADP  A2001 (-3.7A)
ADP  A2001 ( 3.9A)
 0.30A 4urnB-1z5aA:
16.6		 4urnB-1z5aA:
18.88
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.
2iop CHAPERONE PROTEIN
HTPG

(Escherichia
coli) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 ASN A  38
ASP A  41
ASP A  80
MET A  85
THR A 174
 ADP  A1001 (-3.9A)
None
ADP  A1001 (-3.9A)
ADP  A1001 (-3.7A)
ADP  A1001 (-3.4A)
 0.73A 4urnB-2iopA:
10.9		 4urnB-2iopA:
15.99
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.
2jah CLAVULANIC ACID
DEHYDROGENASE

(Streptomyces
clavuligerus) 		PF00106
(adh_short) 		5 ASP A 219
GLU A 222
ARG A 225
ILE A 183
THR A  23
 None
 1.49A 4urnB-2jahA:
undetectable		 4urnB-2jahA:
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.
2jh3 RIBOSOMAL PROTEIN
S2-RELATED PROTEIN

(Deinococcus
radiodurans) 		PF01903
(CbiX) 		5 SER A  73
GLU A  74
ARG A 112
PRO A  93
THR A  78
 None
 1.38A 4urnB-2jh3A:
undetectable		 4urnB-2jh3A:
17.77
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.
2muo SECRETED
LY-6/UPAR-RELATED
PROTEIN 1

(Homo sapiens) 		PF00021
(UPAR_LY6) 		5 SER A 153
ASP A 125
MET A 129
ILE A 169
ARG A 149
 None
 1.30A 4urnB-2muoA:
undetectable		 4urnB-2muoA:
14.22
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.
2nn6 POLYMYOSITIS/SCLEROD
ERMA AUTOANTIGEN 1

(Homo sapiens) 		PF01138
(RNase_PH)
PF03725
(RNase_PH_C) 		5 ASN A 144
GLU A 211
ASP A 142
ILE A 146
THR A  53
 None
 1.44A 4urnB-2nn6A:
undetectable		 4urnB-2nn6A:
16.48
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.
2p8e PPM1B BETA ISOFORM
VARIANT 6

(Homo sapiens) 		PF00481
(PP2C) 		5 SER A 130
ASP A 204
ASP A 128
MET A 117
ILE A 113
 None
 1.38A 4urnB-2p8eA:
undetectable		 4urnB-2p8eA:
21.09
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.
2xcm CYTOSOLIC HEAT SHOCK
PROTEIN 90

(Hordeum vulgare) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 ASN A  39
SER A  40
ASP A  42
ASP A  81
THR A 173
 ADP  A1211 ( 2.6A)
ADP  A1211 ( 4.0A)
None
ADP  A1211 (-3.5A)
ADP  A1211 (-3.4A)
 0.42A 4urnB-2xcmA:
11.3		 4urnB-2xcmA:
23.90
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.
2xcm CYTOSOLIC HEAT SHOCK
PROTEIN 90

(Hordeum vulgare) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 SER A  40
ASP A  42
ASP A  81
MET A  86
THR A 173
 ADP  A1211 ( 4.0A)
None
ADP  A1211 (-3.5A)
ADP  A1211 (-3.4A)
ADP  A1211 (-3.4A)
 0.72A 4urnB-2xcmA:
11.3		 4urnB-2xcmA:
23.90
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.
2zbk TYPE 2 DNA
TOPOISOMERASE 6
SUBUNIT B

(Sulfolobus
shibatae) 		PF02518
(HATPase_c)
PF09239
(Topo-VIb_trans) 		5 ASN B  42
SER B  43
ASP B  45
ASP B  76
THR B 170
 RDC  B 531 ( 4.1A)
RDC  B 531 (-3.2A)
None
RDC  B 531 (-2.9A)
RDC  B 531 (-2.5A)
 0.70A 4urnB-2zbkB:
16.0		 4urnB-2zbkB:
17.98
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.
2zfd CALCINEURIN B-LIKE
PROTEIN 2
PUTATIVE
UNCHARACTERIZED
PROTEIN T20L15_90

(Arabidopsis
thaliana) 		PF03822
(NAF)
PF13499
(EF-hand_7)
PF13833
(EF-hand_8) 		5 ASP A 166
GLU A 165
ASP A 161
ARG A 141
ILE B 315
 None
 1.14A 4urnB-2zfdA:
undetectable		 4urnB-2zfdA:
23.39
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.
3aq2 6B PROTEIN

(Agrobacterium
vitis) 		PF02027
(RolB_RolC) 		5 ARG A  61
MET A  95
PRO A  96
ILE A 148
THR A  93
 None
 1.47A 4urnB-3aq2A:
undetectable		 4urnB-3aq2A:
20.33
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.
3c7t ECDYSTEROID-PHOSPHAT
E PHOSPHATASE

(Bombyx mori) 		PF00300
(His_Phos_1) 		5 ASN A 191
GLU A 228
ARG A 236
MET A 230
ILE A 286
 None
 1.39A 4urnB-3c7tA:
undetectable		 4urnB-3c7tA:
19.79
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.
3foa TAIL SHEATH PROTEIN
GP18

(Escherichia
virus T4) 		PF04984
(Phage_sheath_1)
PF17481
(Phage_sheath_1N) 		5 GLU A 202
ASP A 312
MET A 205
ILE A 193
THR A 326
 None
 1.46A 4urnB-3foaA:
undetectable		 4urnB-3foaA:
17.09
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3fv5 DNA TOPOISOMERASE 4
SUBUNIT B

(Escherichia
coli) 		PF02518
(HATPase_c) 		10 ASN A  42
SER A  43
ASP A  45
GLU A  46
ASP A  69
ARG A  72
MET A  74
PRO A  75
ARG A 132
THR A 163
 1EU  A   2 (-4.9A)
1EU  A   2 (-3.0A)
None
1EU  A   2 (-3.4A)
1EU  A   2 (-3.3A)
1EU  A   2 (-3.3A)
1EU  A   2 (-4.4A)
1EU  A   2 (-4.2A)
1EU  A   2 (-3.9A)
1EU  A   2 (-3.7A)
 0.57A 4urnB-3fv5A:
26.5		 4urnB-3fv5A:
45.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3fv5 DNA TOPOISOMERASE 4
SUBUNIT B

(Escherichia
coli) 		PF02518
(HATPase_c) 		10 ASN A  42
SER A  43
ASP A  45
GLU A  46
ASP A  69
ARG A  72
PRO A  75
ILE A  90
ARG A 132
THR A 163
 1EU  A   2 (-4.9A)
1EU  A   2 (-3.0A)
None
1EU  A   2 (-3.4A)
1EU  A   2 (-3.3A)
1EU  A   2 (-3.3A)
1EU  A   2 (-4.2A)
1EU  A   2 (-4.5A)
1EU  A   2 (-3.9A)
1EU  A   2 (-3.7A)
 0.69A 4urnB-3fv5A:
26.5		 4urnB-3fv5A:
45.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3fv5 DNA TOPOISOMERASE 4
SUBUNIT B

(Escherichia
coli) 		PF02518
(HATPase_c) 		5 ASP A  45
GLU A  46
ASP A  69
ILE A 116
THR A 163
 None
1EU  A   2 (-3.4A)
1EU  A   2 (-3.3A)
None
1EU  A   2 (-3.7A)
 1.44A 4urnB-3fv5A:
26.5		 4urnB-3fv5A:
45.85
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.
3h4l DNA MISMATCH REPAIR
PROTEIN PMS1

(Saccharomyces
cerevisiae) 		PF01119
(DNA_mis_repair)
PF13589
(HATPase_c_3) 		5 ASN A  65
SER A  66
ASP A  68
ASP A  90
THR A 174
 ANP  A 397 ( 2.6A)
ANP  A 397 ( 4.0A)
None
ANP  A 397 (-3.6A)
ANP  A 397 (-3.7A)
 0.33A 4urnB-3h4lA:
15.9		 4urnB-3h4lA:
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.
3j2n TAIL SHEATH PROTEIN
GP18

(Escherichia
virus T4) 		PF04984
(Phage_sheath_1)
PF17481
(Phage_sheath_1N)
PF17482
(Phage_sheath_1C) 		5 GLU U 202
ASP U 312
MET U 205
ILE U 193
THR U 326
 None
 1.46A 4urnB-3j2nU:
undetectable		 4urnB-3j2nU:
16.31
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.
3la4 UREASE

(Canavalia
ensiformis) 		PF00449
(Urease_alpha)
PF00547
(Urease_gamma)
PF00699
(Urease_beta)
PF01979
(Amidohydro_1) 		5 ASP A 633
ARG A 639
ILE A 615
ARG A 646
THR A 571
 PO4  A 843 ( 2.5A)
None
None
None
None
 1.35A 4urnB-3la4A:
undetectable		 4urnB-3la4A:
14.01
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3lps TOPOISOMERASE IV
SUBUNIT B

(Xanthomonas
oryzae) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		11 ASN A  86
SER A  87
ASP A  89
GLU A  90
ASP A 113
ARG A 116
MET A 118
PRO A 119
ILE A 134
ARG A 176
THR A 207
 NOV  A 901 (-4.0A)
NOV  A 901 (-3.3A)
NOV  A 901 ( 4.8A)
NOV  A 901 (-3.8A)
NOV  A 901 (-3.5A)
NOV  A 901 (-3.4A)
NOV  A 901 (-3.7A)
NOV  A 901 (-4.5A)
NOV  A 901 ( 4.9A)
NOV  A 901 (-2.5A)
NOV  A 901 ( 4.2A)
 0.57A 4urnB-3lpsA:
26.2		 4urnB-3lpsA:
30.05
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.
3o6o HEAT SHOCK PROTEIN
83

(Trypanosoma
brucei) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 ASN A  36
SER A  37
ASP A  39
ASP A  78
THR A 169
 94M  A 214 (-4.1A)
94M  A 214 (-3.6A)
None
94M  A 214 (-3.4A)
94M  A 214 (-3.8A)
 0.38A 4urnB-3o6oA:
11.0		 4urnB-3o6oA:
25.48
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.
3o6o HEAT SHOCK PROTEIN
83

(Trypanosoma
brucei) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 SER A  37
ASP A  39
ASP A  78
MET A  83
THR A 169
 94M  A 214 (-3.6A)
None
94M  A 214 (-3.4A)
94M  A 214 (-3.4A)
94M  A 214 (-3.8A)
 0.67A 4urnB-3o6oA:
11.0		 4urnB-3o6oA:
25.48
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.
3qty PHOSPHORIBOSYLAMINOI
MIDAZOLE (AIR)
SYNTHETASE

(Francisella
tularensis) 		PF00586
(AIRS)
PF02769
(AIRS_C) 		5 ASP A 112
GLU A 144
PRO A 116
ILE A 118
THR A 142
 None
None
None
None
POP  A 404 ( 4.3A)
 1.23A 4urnB-3qtyA:
undetectable		 4urnB-3qtyA:
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.
3r92 HEAT SHOCK PROTEIN
HSP 90-ALPHA

(Homo sapiens) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 ASN A  51
SER A  52
ASP A  54
ASP A  93
THR A 184
 06J  A   1 (-4.1A)
06J  A   1 ( 3.7A)
None
06J  A   1 (-3.5A)
06J  A   1 (-3.7A)
 0.42A 4urnB-3r92A:
11.2		 4urnB-3r92A:
27.03
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.
3r92 HEAT SHOCK PROTEIN
HSP 90-ALPHA

(Homo sapiens) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 SER A  52
ASP A  54
ASP A  93
MET A  98
THR A 184
 06J  A   1 ( 3.7A)
None
06J  A   1 (-3.5A)
06J  A   1 (-3.7A)
06J  A   1 (-3.7A)
 0.71A 4urnB-3r92A:
11.2		 4urnB-3r92A:
27.03
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3u2k DNA GYRASE SUBUNIT B

(Staphylococcus
aureus) 		PF02518
(HATPase_c) 		10 ASN A  54
SER A  55
ASP A  57
GLU A  58
ASP A  81
ARG A  84
PRO A  87
ILE A 102
ARG A 144
THR A 173
 087  A   1 (-3.9A)
087  A   1 (-3.3A)
MG  A 234 ( 4.8A)
087  A   1 (-3.4A)
087  A   1 (-3.5A)
087  A   1 (-3.8A)
087  A   1 (-4.3A)
None
087  A   1 (-2.5A)
087  A   1 ( 3.8A)
 0.56A 4urnB-3u2kA:
26.5		 4urnB-3u2kA:
50.66
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.
3zh4 UDP-N-ACETYLGLUCOSAM
INE
1-CARBOXYVINYLTRANSF
ERASE

(Streptococcus
pneumoniae) 		PF00275
(EPSP_synthase) 		5 SER A  24
GLU A 192
ASP A 195
ARG A 234
ILE A  47
 None
 1.48A 4urnB-3zh4A:
undetectable		 4urnB-3zh4A:
19.58
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3zkb DNA GYRASE SUBUNIT B

(Mycobacterium
tuberculosis) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		6 ASN A  52
ASP A  55
GLU A  56
ASP A  79
ARG A  82
PRO A  85
 ANP  A 601 ( 2.6A)
None
ANP  A 601 (-3.9A)
ANP  A 601 (-3.7A)
None
None
 0.73A 4urnB-3zkbA:
26.6		 4urnB-3zkbA:
38.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3zkb DNA GYRASE SUBUNIT B

(Mycobacterium
tuberculosis) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		6 ASN A  52
ASP A  55
GLU A  56
ASP A  79
PRO A  85
ARG A 141
 ANP  A 601 ( 2.6A)
None
ANP  A 601 (-3.9A)
ANP  A 601 (-3.7A)
None
None
 0.60A 4urnB-3zkbA:
26.6		 4urnB-3zkbA:
38.34
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4b6c DNA GYRASE SUBUNIT B

(Mycolicibacterium
smegmatis) 		PF02518
(HATPase_c) 		7 ASN A  52
ASP A  55
GLU A  56
ASP A  79
PRO A  85
ARG A 141
THR A 169
 B5U  A1256 (-3.2A)
None
B5U  A1256 (-3.6A)
B5U  A1256 (-3.5A)
B5U  A1256 (-4.2A)
B5U  A1256 ( 4.4A)
B5U  A1256 (-3.6A)
 0.60A 4urnB-4b6cA:
25.7		 4urnB-4b6cA:
46.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4b6c DNA GYRASE SUBUNIT B

(Mycolicibacterium
smegmatis) 		PF02518
(HATPase_c) 		6 GLU A  56
ASP A  79
ARG A  82
PRO A  85
ARG A 141
THR A 169
 B5U  A1256 (-3.6A)
B5U  A1256 (-3.5A)
B5U  A1256 (-3.4A)
B5U  A1256 (-4.2A)
B5U  A1256 ( 4.4A)
B5U  A1256 (-3.6A)
 0.54A 4urnB-4b6cA:
25.7		 4urnB-4b6cA:
46.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4em7 DNA TOPOISOMERASE
IV, B SUBUNIT

(Streptococcus
pneumoniae) 		PF02518
(HATPase_c) 		9 ASN A  51
ASP A  54
GLU A  55
ASP A  78
ARG A  81
MET A  83
ILE A  98
ARG A 140
THR A 172
 0RA  A 301 (-4.7A)
None
0RA  A 301 (-3.4A)
0RA  A 301 (-3.6A)
0RA  A 301 ( 3.8A)
0RA  A 301 ( 4.4A)
None
0RA  A 301 (-2.5A)
0RA  A 301 ( 3.9A)
 0.82A 4urnB-4em7A:
28.1		 4urnB-4em7A:
68.12
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4em7 DNA TOPOISOMERASE
IV, B SUBUNIT

(Streptococcus
pneumoniae) 		PF02518
(HATPase_c) 		9 ASN A  51
ASP A  54
GLU A  55
ASP A  78
ARG A  81
MET A  83
PRO A  84
ILE A  98
THR A 172
 0RA  A 301 (-4.7A)
None
0RA  A 301 (-3.4A)
0RA  A 301 (-3.6A)
0RA  A 301 ( 3.8A)
0RA  A 301 ( 4.4A)
0RA  A 301 ( 4.8A)
None
0RA  A 301 ( 3.9A)
 0.76A 4urnB-4em7A:
28.1		 4urnB-4em7A:
68.12
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.
4g7e UREASE

(Cajanus cajan) 		PF00449
(Urease_alpha)
PF00547
(Urease_gamma)
PF00699
(Urease_beta)
PF01979
(Amidohydro_1) 		5 ASP B 633
ARG B 639
ILE B 615
ARG B 646
THR B 571
 NI  B 901 (-2.6A)
None
None
None
None
 1.39A 4urnB-4g7eB:
undetectable		 4urnB-4g7eB:
13.91
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.
4gtn ANTHRANILATE
PHOSPHORIBOSYLTRANSF
ERASE

(Acinetobacter
sp. ADP1) 		PF00591
(Glycos_transf_3)
PF02885
(Glycos_trans_3N) 		5 ASP A  90
GLU A 161
MET A 157
ILE A  87
THR A 160
 None
 1.22A 4urnB-4gtnA:
undetectable		 4urnB-4gtnA:
23.40
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hxw DNA GYRASE SUBUNIT B

(Enterococcus
faecalis) 		PF02518
(HATPase_c) 		8 ASN A  55
SER A  56
ASP A  58
GLU A  59
ASP A  82
ARG A  85
PRO A  88
THR A 174
 1A0  A 301 (-3.8A)
1A0  A 301 (-3.3A)
None
1A0  A 301 (-3.2A)
1A0  A 301 (-3.4A)
1A0  A 301 (-3.5A)
1A0  A 301 (-4.2A)
1A0  A 301 (-3.6A)
 0.26A 4urnB-4hxwA:
28.4		 4urnB-4hxwA:
55.71
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hym TOPOISOMERASE IV,
SUBUNIT B

(Francisella
tularensis) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		8 ASN A  41
SER A  42
ASP A  44
ASP A  68
MET A  73
PRO A  74
ILE A  89
THR A 162
 CJC  A 401 (-4.0A)
CJC  A 401 (-3.1A)
None
CJC  A 401 (-3.3A)
CJC  A 401 (-3.3A)
CJC  A 401 ( 4.7A)
CJC  A 401 (-4.6A)
CJC  A 401 (-3.6A)
 0.93A 4urnB-4hymA:
26.2		 4urnB-4hymA:
31.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hym TOPOISOMERASE IV,
SUBUNIT B

(Francisella
tularensis) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		10 ASN A  41
SER A  42
GLU A  45
ASP A  68
ARG A  71
MET A  73
PRO A  74
ILE A  89
ARG A 131
THR A 162
 CJC  A 401 (-4.0A)
CJC  A 401 (-3.1A)
CJC  A 401 (-3.3A)
CJC  A 401 (-3.3A)
CJC  A 401 ( 4.0A)
CJC  A 401 (-3.3A)
CJC  A 401 ( 4.7A)
CJC  A 401 (-4.6A)
CJC  A 401 (-4.2A)
CJC  A 401 (-3.6A)
 0.65A 4urnB-4hymA:
26.2		 4urnB-4hymA:
31.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hym TOPOISOMERASE IV,
SUBUNIT B

(Francisella
tularensis) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		5 SER A  42
GLU A  45
ASP A  68
ARG A  71
ILE A  86
 CJC  A 401 (-3.1A)
CJC  A 401 (-3.3A)
CJC  A 401 (-3.3A)
CJC  A 401 ( 4.0A)
None
 0.88A 4urnB-4hymA:
26.2		 4urnB-4hymA:
31.16
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hz5 DNA TOPOISOMERASE
IV, B SUBUNIT

(Enterococcus
faecalis) 		PF02518
(HATPase_c) 		7 ASN A  49
ASP A  52
ASP A  76
MET A  81
PRO A  82
ARG A 138
THR A 169
 19Y  A 301 (-3.8A)
None
19Y  A 301 (-3.3A)
19Y  A 301 (-3.7A)
19Y  A 301 (-4.0A)
19Y  A 301 ( 4.8A)
19Y  A 301 (-3.7A)
 0.71A 4urnB-4hz5A:
28.2		 4urnB-4hz5A:
67.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hz5 DNA TOPOISOMERASE
IV, B SUBUNIT

(Enterococcus
faecalis) 		PF02518
(HATPase_c) 		7 ASN A  49
ASP A  52
ASP A  76
PRO A  82
ILE A  96
ARG A 138
THR A 169
 19Y  A 301 (-3.8A)
None
19Y  A 301 (-3.3A)
19Y  A 301 (-4.0A)
19Y  A 301 ( 4.7A)
19Y  A 301 ( 4.8A)
19Y  A 301 (-3.7A)
 0.78A 4urnB-4hz5A:
28.2		 4urnB-4hz5A:
67.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hz5 DNA TOPOISOMERASE
IV, B SUBUNIT

(Enterococcus
faecalis) 		PF02518
(HATPase_c) 		8 ASN A  49
GLU A  53
ASP A  76
ARG A  79
MET A  81
PRO A  82
ARG A 138
THR A 169
 19Y  A 301 (-3.8A)
19Y  A 301 (-3.3A)
19Y  A 301 (-3.3A)
19Y  A 301 (-4.0A)
19Y  A 301 (-3.7A)
19Y  A 301 (-4.0A)
19Y  A 301 ( 4.8A)
19Y  A 301 (-3.7A)
 0.52A 4urnB-4hz5A:
28.2		 4urnB-4hz5A:
67.70
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hz5 DNA TOPOISOMERASE
IV, B SUBUNIT

(Enterococcus
faecalis) 		PF02518
(HATPase_c) 		8 ASN A  49
GLU A  53
ASP A  76
ARG A  79
PRO A  82
ILE A  96
ARG A 138
THR A 169
 19Y  A 301 (-3.8A)
19Y  A 301 (-3.3A)
19Y  A 301 (-3.3A)
19Y  A 301 (-4.0A)
19Y  A 301 (-4.0A)
19Y  A 301 ( 4.7A)
19Y  A 301 ( 4.8A)
19Y  A 301 (-3.7A)
 0.58A 4urnB-4hz5A:
28.2		 4urnB-4hz5A:
67.70
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.
4j8s CCR4-NOT
TRANSCRIPTION
COMPLEX SUBUNIT 1

(Homo sapiens) 		PF16417
(CNOT1_TTP_bind) 		5 ASN A 839
SER A 840
ASP A 836
GLU A 837
ARG A 873
 None
 1.43A 4urnB-4j8sA:
undetectable		 4urnB-4j8sA:
19.92
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.
4ja0 PHOSPHORIBOSYLAMINOI
MIDAZOLE CARBOXYLASE

(Bombyx mori) 		PF00731
(AIRC)
PF01259
(SAICAR_synt) 		5 SER A 144
GLU A 145
ARG A 169
ILE A 160
THR A 131
 SO4  A 502 (-4.6A)
SO4  A 502 (-4.3A)
None
None
None
 1.46A 4urnB-4ja0A:
undetectable		 4urnB-4ja0A:
18.96
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.
4raf PROTEIN PHOSPHATASE
1A

(Homo sapiens) 		PF00481
(PP2C)
PF07830
(PP2C_C) 		5 SER A 125
ASP A 199
ASP A 123
MET A 112
ILE A 108
 None
 1.23A 4urnB-4rafA:
undetectable		 4urnB-4rafA:
24.38
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4url DNA TOPOISOMERASE
IV, B SUBUNIT

(Staphylococcus
aureus) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		10 ASN A  49
SER A  50
ASP A  52
GLU A  53
ASP A  76
ARG A  79
MET A  81
PRO A  82
ILE A  96
THR A 168
 XAM  A2000 (-3.9A)
XAM  A2000 (-3.4A)
None
XAM  A2000 (-3.1A)
XAM  A2000 (-3.6A)
XAM  A2000 (-3.7A)
XAM  A2000 (-4.3A)
XAM  A2000 (-4.8A)
None
XAM  A2000 (-3.6A)
 0.64A 4urnB-4urlA:
29.3		 4urnB-4urlA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4url DNA TOPOISOMERASE
IV, B SUBUNIT

(Staphylococcus
aureus) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		9 ASN A  49
SER A  50
ASP A  52
GLU A  53
ASP A  76
MET A  81
ILE A  96
ARG A 138
THR A 168
 XAM  A2000 (-3.9A)
XAM  A2000 (-3.4A)
None
XAM  A2000 (-3.1A)
XAM  A2000 (-3.6A)
XAM  A2000 (-4.3A)
None
None
XAM  A2000 (-3.6A)
 0.76A 4urnB-4urlA:
29.3		 4urnB-4urlA:
100.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4urm DNA GYRASE SUBUNIT B

(Staphylococcus
aureus) 		PF02518
(HATPase_c) 		10 ASN A  54
SER A  55
ASP A  57
GLU A  58
ASP A  81
ARG A  84
PRO A  87
ILE A 102
ARG A 144
THR A 173
 XAM  A2000 (-3.7A)
XAM  A2000 (-3.3A)
None
XAM  A2000 (-2.6A)
XAM  A2000 (-3.4A)
XAM  A2000 (-3.6A)
XAM  A2000 ( 4.9A)
XAM  A2000 (-4.5A)
None
XAM  A2000 (-3.8A)
 0.56A 4urnB-4urmA:
27.8		 4urnB-4urmA:
58.62
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.
4x9l HEAT SHOCK PROTEIN

(Oryza sativa) 		PF00183
(HSP90)
PF02518
(HATPase_c) 		5 ASN A  39
SER A  40
ASP A  42
ASP A  81
THR A 173
 ACP  A 301 (-2.7A)
ACP  A 301 ( 3.7A)
None
ACP  A 301 (-3.9A)
ACP  A 301 (-3.8A)
 0.54A 4urnB-4x9lA:
11.9		 4urnB-4x9lA:
25.09
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4zvi DNA GYRASE SUBUNIT B

(Escherichia
coli) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		9 ASN A  46
ASP A  49
GLU A  50
ASP A  73
ARG A  76
PRO A  79
ILE A  94
ARG A 136
THR A 165
 4S4  A 401 (-4.3A)
None
4S4  A 401 (-3.1A)
4S4  A 401 (-3.4A)
4S4  A 401 (-2.8A)
4S4  A 401 (-4.5A)
None
None
4S4  A 401 ( 3.8A)
 0.43A 4urnB-4zviA:
27.7		 4urnB-4zviA:
39.58
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.
5b04 TRANSLATION
INITIATION FACTOR
EIF-2B SUBUNIT ALPHA

(Schizosaccharomyces
pombe) 		PF01008
(IF-2B) 		5 SER A 246
GLU A 245
ASP A 322
ARG A 122
ILE A  40
 None
PO4  A 401 ( 4.3A)
None
None
None
 1.21A 4urnB-5b04A:
undetectable		 4urnB-5b04A:
18.68
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5j5p DNA TOPOISOMERASE 4
SUBUNIT B

(Streptococcus
pneumoniae) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		9 ASN A  51
ASP A  54
GLU A  55
ASP A  78
ARG A  81
MET A  83
PRO A  84
ARG A 140
THR A 172
 MG  A 503 ( 2.5A)
None
ANP  A 501 (-3.2A)
ANP  A 501 (-2.6A)
None
ANP  A 501 (-4.7A)
None
None
ANP  A 501 (-3.5A)
 0.82A 4urnB-5j5pA:
27.7		 4urnB-5j5pA:
40.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
5j5p DNA TOPOISOMERASE 4
SUBUNIT B

(Streptococcus
pneumoniae) 		PF00204
(DNA_gyraseB)
PF02518
(HATPase_c) 		8 ASN A  51
ASP A  54
GLU A  55
ASP A  78
ARG A  81
PRO A  84
ILE A  98
ARG A 140
 MG  A 503 ( 2.5A)
None
ANP  A 501 (-3.2A)
ANP  A 501 (-2.6A)
None
None
ANP  A 501 ( 3.4A)
None
 0.99A 4urnB-5j5pA:
27.7		 4urnB-5j5pA:
40.00
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.
5ngy DSR-M GLUCANSUCRASE
INACTIVE MUTANT
E715Q

(Leuconostoc
citreum) 		no annotation 5 ASN A 720
SER A 718
ASP A 680
ILE A 612
THR A 603
 None
 1.42A 4urnB-5ngyA:
undetectable		 4urnB-5ngyA:
10.53
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.
5x9y DNA MISMATCH REPAIR
PROTEIN MUTL

(Aquifex
aeolicus) 		no annotation 5 ASN C  26
SER C  27
ASP C  29
ASP C  51
THR C 135
 None
 0.68A 4urnB-5x9yC:
15.9		 4urnB-5x9yC:
21.43
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.
6bnp UNCONVENTIONAL
MYOSIN-VI

(Sus scrofa) 		no annotation 5 ASN I  62
ASP I  61
GLU I  60
ASP I  58
ILE I  95
 None
 1.46A 4urnB-6bnpI:
undetectable		 4urnB-6bnpI:
20.36