SIMILAR PATTERNS OF AMINO ACIDS FOR 3K39_I_BCZI1001

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.
1eqn DNA PRIMASE

(Escherichia
coli) 		PF08275
(Toprim_N)
PF10410
(DnaB_bind)
PF13155
(Toprim_2) 		5 ARG A 260
GLU A 363
ARG A 336
ARG A 361
GLU A 353
 None
 1.11A 3k39I-1eqnA:
undetectable		 3k39I-1eqnA:
21.00
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1nmb N9 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		10 ARG N 118
GLU N 119
LEU N 134
ARG N 152
ARG N 156
ARG N 224
ALA N 246
GLU N 276
GLU N 277
ARG N 292
 None
 0.76A 3k39I-1nmbN:
53.4		 3k39I-1nmbN:
30.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1nmb N9 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		10 ARG N 118
GLU N 119
LEU N 134
ARG N 152
ARG N 156
ARG N 224
GLU N 227
ALA N 246
GLU N 277
ARG N 292
 None
 0.83A 3k39I-1nmbN:
53.4		 3k39I-1nmbN:
30.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1nmb N9 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		9 ARG N 118
GLU N 119
LEU N 134
ASP N 151
ARG N 152
ARG N 156
GLU N 227
GLU N 277
ARG N 292
 None
 0.91A 3k39I-1nmbN:
53.4		 3k39I-1nmbN:
30.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1nmb N9 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		9 ARG N 118
GLU N 119
LEU N 134
ASP N 151
ARG N 152
ARG N 156
GLU N 276
GLU N 277
ARG N 292
 None
 0.83A 3k39I-1nmbN:
53.4		 3k39I-1nmbN:
30.64
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1v0z NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		12 ARG A 124
GLU A 125
LEU A 140
ASP A 157
ARG A 158
ARG A 162
ARG A 231
GLU A 234
ALA A 253
GLU A 283
GLU A 284
ARG A 299
 None
 0.58A 3k39I-1v0zA:
53.4		 3k39I-1v0zA:
32.93
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1v0z NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 GLU A 125
LEU A 140
ASP A 157
ARG A 162
ARG A 378
 None
 1.43A 3k39I-1v0zA:
53.4		 3k39I-1v0zA:
32.93
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1vcj NEURAMINIDASE

(Influenza B
virus) 		PF00064
(Neur) 		6 ARG A 116
ASP A 149
ARG A 150
GLU A 275
GLU A 276
ARG A 292
 IBA  A   1 (-3.3A)
IBA  A   1 (-3.6A)
IBA  A   1 (-3.9A)
IBA  A   1 (-4.1A)
IBA  A   1 (-3.9A)
IBA  A   1 (-3.5A)
 1.49A 3k39I-1vcjA:
73.2		 3k39I-1vcjA:
93.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1vcj NEURAMINIDASE

(Influenza B
virus) 		PF00064
(Neur) 		11 ARG A 116
GLU A 117
LEU A 132
ASP A 149
ARG A 150
ARG A 154
ARG A 223
GLU A 226
ALA A 245
GLU A 276
ARG A 292
 IBA  A   1 (-3.3A)
IBA  A   1 (-3.9A)
None
IBA  A   1 (-3.6A)
IBA  A   1 (-3.9A)
IBA  A   1 (-4.1A)
IBA  A   1 ( 4.5A)
IBA  A   1 (-3.9A)
IBA  A   1 ( 3.9A)
IBA  A   1 (-3.9A)
IBA  A   1 (-3.5A)
 0.71A 3k39I-1vcjA:
73.2		 3k39I-1vcjA:
93.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1vcj NEURAMINIDASE

(Influenza B
virus) 		PF00064
(Neur) 		5 GLU A 117
LEU A 132
ASP A 149
ARG A 154
ARG A 374
 IBA  A   1 (-3.9A)
None
IBA  A   1 (-3.6A)
IBA  A   1 (-4.1A)
IBA  A   1 (-3.2A)
 1.40A 3k39I-1vcjA:
73.2		 3k39I-1vcjA:
93.57
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1xog NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		11 ARG A 119
GLU A 120
LEU A 135
ASP A 152
ARG A 153
ARG A 157
ARG A 226
ALA A 248
GLU A 278
GLU A 279
ARG A 294
 ABW  A1000 (-3.2A)
ABW  A1000 (-3.7A)
None
ABW  A1000 (-3.7A)
ABW  A1000 (-4.1A)
ABW  A1000 (-4.2A)
None
ABW  A1000 ( 3.8A)
ABW  A1000 (-4.1A)
ABW  A1000 (-4.5A)
ABW  A1000 (-3.4A)
 0.72A 3k39I-1xogA:
52.7		 3k39I-1xogA:
31.80
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
1xog NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		11 ARG A 119
GLU A 120
LEU A 135
ASP A 152
ARG A 153
ARG A 157
ARG A 226
GLU A 229
ALA A 248
GLU A 279
ARG A 294
 ABW  A1000 (-3.2A)
ABW  A1000 (-3.7A)
None
ABW  A1000 (-3.7A)
ABW  A1000 (-4.1A)
ABW  A1000 (-4.2A)
None
ABW  A1000 ( 4.0A)
ABW  A1000 ( 3.8A)
ABW  A1000 (-4.5A)
ABW  A1000 (-3.4A)
 0.76A 3k39I-1xogA:
52.7		 3k39I-1xogA:
31.80
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.
1z6n HYPOTHETICAL PROTEIN
PA1234

(Pseudomonas
aeruginosa) 		PF14595
(Thioredoxin_9) 		5 ARG A 103
LEU A  59
ASP A  99
ARG A  95
GLU A   6
 None
 1.44A 3k39I-1z6nA:
0.2		 3k39I-1z6nA:
16.37
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.
2a30 DEOXYCYTIDINE KINASE

(Homo sapiens) 		PF01712
(dNK) 		5 ARG A 128
LEU A 208
GLU A 196
GLU A 197
ARG A 194
 DCZ  A 302 (-4.1A)
None
None
DCZ  A 302 (-3.5A)
DCZ  A 302 ( 4.8A)
 1.35A 3k39I-2a30A:
undetectable		 3k39I-2a30A:
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.
2azw MUTT/NUDIX FAMILY
PROTEIN

(Enterococcus
faecalis) 		PF00293
(NUDIX) 		5 ARG A  18
GLU A  49
ARG A  90
GLU A  66
ARG A  62
 None
 1.41A 3k39I-2azwA:
undetectable		 3k39I-2azwA:
15.83
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.
2csd TOPOISOMERASE V

(Methanopyrus
kandleri) 		PF13412
(HTH_24)
PF14520
(HHH_5) 		5 ASP A 182
ARG A 442
ARG A 231
GLU A 435
GLU A 412
 None
 1.15A 3k39I-2csdA:
undetectable		 3k39I-2csdA:
21.23
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.
2d5w PEPTIDE ABC
TRANSPORTER,
PEPTIDE-BINDING
PROTEIN

(Thermus
thermophilus) 		PF00496
(SBP_bac_5) 		5 ARG A 550
GLU A 304
LEU A 547
GLU A 465
GLU A 419
 None
 1.26A 3k39I-2d5wA:
undetectable		 3k39I-2d5wA:
18.69
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2htv NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		9 ARG A 118
LEU A 134
ARG A 152
ARG A 156
ARG A 224
GLU A 227
GLU A 276
GLU A 277
ARG A 292
 None
 0.88A 3k39I-2htvA:
51.2		 3k39I-2htvA:
35.90
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2htv NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		7 ARG A 118
LEU A 134
ASP A 151
ARG A 152
GLU A 227
GLU A 276
GLU A 277
 None
 1.06A 3k39I-2htvA:
51.2		 3k39I-2htvA:
35.90
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2htv NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		8 GLU A 119
LEU A 134
ARG A 152
ARG A 156
ARG A 224
GLU A 276
GLU A 277
ARG A 292
 None
 1.19A 3k39I-2htvA:
51.2		 3k39I-2htvA:
35.90
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2htv NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 LEU A 134
ARG A 152
GLU A 119
GLU A 277
ARG A 292
 None
 1.04A 3k39I-2htvA:
51.2		 3k39I-2htvA:
35.90
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
2htv NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 LEU A 134
ASP A 151
ARG A 152
GLU A 119
GLU A 277
 None
 1.24A 3k39I-2htvA:
51.2		 3k39I-2htvA:
35.90
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.
2ivf ETHYLBENZENE
DEHYDROGENASE
ALPHA-SUBUNIT

(Aromatoleum
aromaticum) 		PF00384
(Molybdopterin)
PF01568
(Molydop_binding) 		5 GLU A 657
LEU A 137
ARG A 142
ALA A 199
GLU A 660
 None
 0.96A 3k39I-2ivfA:
undetectable		 3k39I-2ivfA:
17.73
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.
2lz1 NUCLEAR FACTOR
ERYTHROID 2-RELATED
FACTOR 2

(Homo sapiens) 		PF03131
(bZIP_Maf) 		5 ARG A  16
GLU A  18
LEU A  17
ARG A  84
ALA A  28
 None
 1.18A 3k39I-2lz1A:
undetectable		 3k39I-2lz1A:
16.49
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.
2pia PHTHALATE
DIOXYGENASE
REDUCTASE

(Burkholderia
cepacia) 		PF00111
(Fer2)
PF00175
(NAD_binding_1)
PF00970
(FAD_binding_6) 		5 ARG A 262
ARG A 267
GLU A   5
ALA A  48
GLU A  97
 None
 1.49A 3k39I-2piaA:
undetectable		 3k39I-2piaA:
24.28
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.
2r4f 3-HYDROXY-3-METHYLGL
UTARYL-COENZYME A
REDUCTASE

(Homo sapiens) 		PF00368
(HMG-CoA_red) 		5 GLU A 482
ARG A 495
ARG A 490
ALA A 459
GLU A 486
 None
 0.95A 3k39I-2r4fA:
undetectable		 3k39I-2r4fA:
21.06
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.
2vd3 ATP
PHOSPHORIBOSYLTRANSF
ERASE

(Methanothermobacter
thermautotrophicus) 		PF01634
(HisG)
PF08029
(HisG_C) 		5 ARG A 275
LEU A 219
ASP A 222
ARG A 223
GLU A 243
 None
 1.43A 3k39I-2vd3A:
undetectable		 3k39I-2vd3A:
23.04
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.
2yjq CEL44C

(Paenibacillus
polymyxa) 		PF12891
(Glyco_hydro_44) 		5 GLU A  56
LEU A 152
ASP A 154
ALA A 144
GLU A 161
 CA  A1521 (-2.1A)
None
CA  A1521 (-3.0A)
None
None
 1.38A 3k39I-2yjqA:
undetectable		 3k39I-2yjqA:
20.86
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.
2ywb GMP SYNTHASE
[GLUTAMINE-HYDROLYZI
NG]

(Thermus
thermophilus) 		PF00117
(GATase)
PF00958
(GMP_synt_C) 		5 ARG A 304
LEU A 342
ARG A 293
GLU A 294
ARG A 273
 None
 1.43A 3k39I-2ywbA:
undetectable		 3k39I-2ywbA:
21.88
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.
3a7s UBIQUITIN
CARBOXYL-TERMINAL
HYDROLASE ISOZYME L5

(Homo sapiens) 		PF01088
(Peptidase_C12) 		5 ARG A  73
LEU A  74
ARG A 182
ALA A  65
GLU A 177
 None
 1.47A 3k39I-3a7sA:
undetectable		 3k39I-3a7sA:
18.97
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ckz NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		10 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 227
GLU A 277
ARG A 292
 ZMR  A 469 (-2.9A)
ZMR  A 469 (-3.5A)
None
ZMR  A 469 (-3.5A)
ZMR  A 469 (-3.9A)
ZMR  A 469 (-3.4A)
ZMR  A 469 (-4.4A)
ZMR  A 469 (-3.5A)
ZMR  A 469 (-3.7A)
ZMR  A 469 (-3.0A)
 0.67A 3k39I-3ckzA:
52.9		 3k39I-3ckzA:
34.96
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ckz NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		10 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 276
GLU A 277
ARG A 292
 ZMR  A 469 (-2.9A)
ZMR  A 469 (-3.5A)
None
ZMR  A 469 (-3.5A)
ZMR  A 469 (-3.9A)
ZMR  A 469 (-3.4A)
ZMR  A 469 (-4.4A)
ZMR  A 469 (-2.8A)
ZMR  A 469 (-3.7A)
ZMR  A 469 (-3.0A)
 0.73A 3k39I-3ckzA:
52.9		 3k39I-3ckzA:
34.96
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.
3sdq ALPHA-BISABOLENE
SYNTHASE

(Abies grandis) 		PF01397
(Terpene_synth)
PF03936
(Terpene_synth_C) 		5 LEU A 754
ASP A 713
ARG A 710
ALA A 728
GLU A 732
 None
 1.43A 3k39I-3sdqA:
undetectable		 3k39I-3sdqA:
18.93
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ti8 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		12 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 227
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 LNV  A 901 (-3.0A)
LNV  A 901 (-3.6A)
None
LNV  A 901 (-3.4A)
LNV  A 901 (-4.0A)
LNV  A 901 (-4.0A)
LNV  A 901 (-4.1A)
LNV  A 901 (-3.4A)
LNV  A 901 (-3.5A)
LNV  A 901 (-2.9A)
LNV  A 901 ( 3.8A)
LNV  A 901 (-2.8A)
 0.54A 3k39I-3ti8A:
53.2		 3k39I-3ti8A:
35.35
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
3ti8 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 GLU A 119
LEU A 134
ASP A 151
ARG A 156
ARG A 371
 LNV  A 901 (-3.6A)
None
LNV  A 901 (-3.4A)
LNV  A 901 (-4.0A)
LNV  A 901 (-2.9A)
 1.47A 3k39I-3ti8A:
53.2		 3k39I-3ti8A:
35.35
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.
3tia NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		12 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 227
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 LNV  A 801 (-2.8A)
LNV  A 801 (-3.5A)
None
LNV  A 801 (-3.4A)
LNV  A 801 (-3.9A)
LNV  A 801 (-4.0A)
LNV  A 801 (-4.2A)
LNV  A 801 (-3.5A)
LNV  A 801 (-3.4A)
LNV  A 801 (-2.9A)
LNV  A 801 (-3.8A)
LNV  A 801 (-3.0A)
 0.59A 3k39I-3tiaA:
54.7		 3k39I-3tiaA:
29.76
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.
3tia NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 GLU A 119
LEU A 134
ASP A 151
ARG A 156
ARG A 371
 LNV  A 801 (-3.5A)
None
LNV  A 801 (-3.4A)
LNV  A 801 (-4.0A)
LNV  A 801 (-2.9A)
 1.46A 3k39I-3tiaA:
54.7		 3k39I-3tiaA:
29.76
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.
3vcn MANNONATE
DEHYDRATASE

(Caulobacter
vibrioides) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		5 ARG A 148
GLU A 340
ARG A 284
ALA A 172
GLU A 170
 CO3  A 503 (-3.9A)
CO3  A 503 (-2.6A)
CO3  A 503 (-4.0A)
None
None
 1.42A 3k39I-3vcnA:
undetectable		 3k39I-3vcnA:
20.35
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.
3vkg DYNEIN HEAVY CHAIN,
CYTOPLASMIC

(Dictyostelium
discoideum) 		PF03028
(Dynein_heavy)
PF07728
(AAA_5)
PF08393
(DHC_N2)
PF12774
(AAA_6)
PF12775
(AAA_7)
PF12777
(MT)
PF12780
(AAA_8)
PF12781
(AAA_9) 		5 LEU A2910
ASP A2996
ARG A2911
ALA A3180
GLU A3179
 None
 1.25A 3k39I-3vkgA:
undetectable		 3k39I-3vkgA:
8.52
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.
4a7k ALDOS-2-ULOSE
DEHYDRATASE

(Phanerochaete
chrysosporium) 		no annotation 5 ASP A 283
ARG A 279
ALA A 315
GLU A 228
ARG A 314
 None
 1.28A 3k39I-4a7kA:
6.6		 3k39I-4a7kA:
17.09
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4b7j NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		11 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 225
GLU A 228
GLU A 277
GLU A 278
ARG A 293
 G39  A1470 (-3.1A)
G39  A1470 (-3.5A)
None
G39  A1470 (-3.7A)
G39  A1470 (-3.9A)
None
G39  A1470 (-4.4A)
None
G39  A1470 (-3.7A)
G39  A1470 (-4.2A)
G39  A1470 (-2.9A)
 0.61A 3k39I-4b7jA:
52.5		 3k39I-4b7jA:
33.33
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.
4bxs VENOM PROTHROMBIN
ACTIVATOR
PSEUTARIN-C
NON-CATALYTIC
SUBUNIT

(Pseudonaja
textilis) 		PF00754
(F5_F8_type_C)
PF07732
(Cu-oxidase_3) 		5 GLU V 978
LEU V 960
ARG V 860
GLU V1034
ARG V 977
 None
 1.27A 3k39I-4bxsV:
undetectable		 3k39I-4bxsV:
14.54
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4cpn NEURAMINIDASE

(Influenza B
virus) 		PF00064
(Neur) 		12 ARG A 115
GLU A 116
LEU A 131
ASP A 148
ARG A 149
ARG A 153
ARG A 222
GLU A 225
ALA A 244
GLU A 274
GLU A 275
ARG A 291
 ZMR  A 700 (-2.9A)
ZMR  A 700 (-3.5A)
None
ZMR  A 700 (-3.3A)
ZMR  A 700 (-4.0A)
ZMR  A 700 (-4.2A)
ZMR  A 700 (-3.8A)
ZMR  A 700 (-3.5A)
ZMR  A 700 (-3.6A)
ZMR  A 700 (-2.7A)
ZMR  A 700 (-3.4A)
ZMR  A 700 (-2.8A)
 0.52A 3k39I-4cpnA:
73.9		 3k39I-4cpnA:
96.98
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4cpn NEURAMINIDASE

(Influenza B
virus) 		PF00064
(Neur) 		5 GLU A 116
LEU A 131
ASP A 148
ARG A 153
ARG A 373
 ZMR  A 700 (-3.5A)
None
ZMR  A 700 (-3.3A)
ZMR  A 700 (-4.2A)
ZMR  A 700 (-3.0A)
 1.50A 3k39I-4cpnA:
73.9		 3k39I-4cpnA:
96.98
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.
4fi4 MANDELATE
RACEMASE/MUCONATE
LACTONIZING PROTEIN

(Caulobacter sp.
K31) 		PF02746
(MR_MLE_N)
PF13378
(MR_MLE_C) 		5 ARG A 148
GLU A 340
ARG A 284
ALA A 172
GLU A 170
 None
None
MG  A 501 ( 4.8A)
None
None
 1.45A 3k39I-4fi4A:
undetectable		 3k39I-4fi4A:
21.13
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.
4frt PROBABLE PORIN

(Pseudomonas
aeruginosa) 		PF03573
(OprD) 		5 ASP A 157
ARG A 156
ARG A  64
ALA A 282
GLU A 162
 None
 1.49A 3k39I-4frtA:
undetectable		 3k39I-4frtA:
22.47
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4h53 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		12 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 227
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 SLB  A 512 (-2.7A)
SLB  A 512 (-3.5A)
None
SLB  A 512 (-3.5A)
SLB  A 512 (-3.8A)
None
SLB  A 512 (-4.2A)
None
SLB  A 512 (-3.3A)
SLB  A 512 (-2.8A)
SLB  A 512 (-2.7A)
SLB  A 512 (-3.1A)
 0.61A 3k39I-4h53A:
54.5		 3k39I-4h53A:
31.78
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4h53 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 GLU A 119
LEU A 134
ASP A 151
ARG A 156
ARG A 371
 SLB  A 512 (-3.5A)
None
SLB  A 512 (-3.5A)
None
SLB  A 512 (-2.9A)
 1.46A 3k39I-4h53A:
54.5		 3k39I-4h53A:
31.78
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.
4hxt DE NOVO PROTEIN
OR329

(synthetic
construct) 		PF00514
(Arm) 		5 ARG A 150
ARG A 108
GLU A 143
ALA A  69
GLU A 105
 None
 1.32A 3k39I-4hxtA:
undetectable		 3k39I-4hxtA:
19.85
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hzz NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		12 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 227
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 G39  A 509 (-3.0A)
G39  A 509 (-3.3A)
None
G39  A 509 (-3.6A)
G39  A 509 (-3.9A)
None
G39  A 509 (-4.7A)
None
G39  A 509 ( 4.1A)
G39  A 509 ( 4.1A)
G39  A 509 ( 4.0A)
G39  A 509 (-2.8A)
 0.59A 3k39I-4hzzA:
51.8		 3k39I-4hzzA:
34.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hzz NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 ARG A 371
ARG A 224
ALA A 246
GLU A 276
GLU A 277
 G39  A 509 (-2.9A)
G39  A 509 (-4.7A)
G39  A 509 ( 4.1A)
G39  A 509 ( 4.1A)
G39  A 509 ( 4.0A)
 1.39A 3k39I-4hzzA:
51.8		 3k39I-4hzzA:
34.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4hzz NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 GLU A 119
LEU A 134
ASP A 151
ARG A 156
ARG A 371
 G39  A 509 (-3.3A)
None
G39  A 509 (-3.6A)
None
G39  A 509 (-2.9A)
 1.47A 3k39I-4hzzA:
51.8		 3k39I-4hzzA:
34.06
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		10 ARG A 118
LEU A 134
ARG A 152
ARG A 156
ARG A 224
GLU A 227
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 27S  A 501 (-3.0A)
None
27S  A 501 (-4.2A)
None
27S  A 501 (-4.3A)
27S  A 501 (-3.3A)
27S  A 501 ( 3.8A)
27S  A 501 ( 3.7A)
27S  A 501 (-3.4A)
27S  A 501 (-3.1A)
 0.72A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		6 ARG A 118
LEU A 134
ASP A 151
ARG A 152
ARG A 156
GLU A 277
 27S  A 501 (-3.0A)
None
27S  A 501 (-3.2A)
27S  A 501 (-4.2A)
None
27S  A 501 (-3.4A)
 0.90A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 ARG A 371
ARG A 224
ALA A 246
GLU A 276
GLU A 277
 27S  A 501 (-3.1A)
27S  A 501 (-4.3A)
27S  A 501 ( 3.8A)
27S  A 501 ( 3.7A)
27S  A 501 (-3.4A)
 1.41A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		8 GLU A 119
LEU A 134
ARG A 152
ARG A 224
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 27S  A 501 (-3.4A)
None
27S  A 501 (-4.2A)
27S  A 501 (-4.3A)
27S  A 501 ( 3.8A)
27S  A 501 ( 3.7A)
27S  A 501 (-3.4A)
27S  A 501 (-3.1A)
 1.09A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		6 LEU A 134
ARG A 152
ARG A 156
GLU A 119
ALA A 246
ARG A 292
 None
27S  A 501 (-4.2A)
None
27S  A 501 (-3.4A)
27S  A 501 ( 3.8A)
27S  A 501 (-3.1A)
 1.02A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 LEU A 134
ASP A 151
ARG A 152
ARG A 156
GLU A 119
 None
27S  A 501 (-3.2A)
27S  A 501 (-4.2A)
None
27S  A 501 (-3.4A)
 0.99A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4mju NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 LEU A 134
ASP A 151
ARG A 156
GLU A 119
ARG A 371
 None
27S  A 501 (-3.2A)
None
27S  A 501 (-3.4A)
27S  A 501 (-3.1A)
 1.45A 3k39I-4mjuA:
51.6		 3k39I-4mjuA:
34.84
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.
4nhu H-2 CLASS I
HISTOCOMPATIBILITY
ANTIGEN, L-D ALPHA
CHAIN

(Mus musculus) 		PF00129
(MHC_I) 		5 ARG E  97
GLU E 114
LEU E 126
ALA E 167
GLU E 163
 None
 1.48A 3k39I-4nhuE:
undetectable		 3k39I-4nhuE:
18.36
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4qn3 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		12 ARG A  36
GLU A  37
LEU A  52
ASP A  69
ARG A  70
ARG A  74
ARG A 143
GLU A 146
ALA A 165
GLU A 195
GLU A 196
ARG A 211
 None
 0.64A 3k39I-4qn3A:
53.2		 3k39I-4qn3A:
32.37
Available target for annotated drug, i.e. matched protein structure has more than 30% sequence identity to known drug target.
4qn3 NEURAMINIDASE

(Influenza A
virus) 		PF00064
(Neur) 		5 GLU A  37
LEU A  52
ASP A  69
ARG A  74
ARG A 290
 None
 1.49A 3k39I-4qn3A:
53.2		 3k39I-4qn3A:
32.37
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.
4rv1 ENGINEERED PROTEIN
OR497

(synthetic
construct) 		PF00514
(Arm) 		5 ARG A 192
ARG A 150
GLU A 185
ALA A 111
GLU A 147
 None
 1.32A 3k39I-4rv1A:
undetectable		 3k39I-4rv1A:
21.97
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.
4rv1 ENGINEERED PROTEIN
OR497

(synthetic
construct) 		PF00514
(Arm) 		5 ARG A 276
ARG A 234
GLU A 269
ALA A 195
GLU A 231
 None
 1.44A 3k39I-4rv1A:
undetectable		 3k39I-4rv1A:
21.97
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.
4rv1 ENGINEERED PROTEIN
OR497

(synthetic
construct) 		PF00514
(Arm) 		5 ARG A 402
ARG A 360
GLU A 395
ALA A 321
GLU A 357
 None
 1.34A 3k39I-4rv1A:
undetectable		 3k39I-4rv1A:
21.97
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.
4xym BETA SUBUNIT OF
ACYL-COA SYNTHETASE
(NDP FORMING)

(Candidatus
Korarchaeum
cryptofilum) 		PF13549
(ATP-grasp_5) 		5 ARG B  51
GLU B  44
ALA B  88
GLU B  43
ARG B  90
 None
 1.42A 3k39I-4xymB:
undetectable		 3k39I-4xymB:
20.46
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.
5dot CARBAMOYL-PHOSPHATE
SYNTHASE [AMMONIA],
MITOCHONDRIAL

(Homo sapiens) 		PF00117
(GATase)
PF00988
(CPSase_sm_chain)
PF02142
(MGS)
PF02786
(CPSase_L_D2)
PF02787
(CPSase_L_D3) 		5 ARG A 929
ASP A 914
ARG A 814
GLU A1034
ARG A1039
 None
None
EDO  A1603 (-3.9A)
EDO  A1603 (-2.7A)
EDO  A1603 ( 3.8A)
 1.34A 3k39I-5dotA:
undetectable		 3k39I-5dotA:
13.99
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.
5hlb PENICILLIN-BINDING
PROTEIN 1B

(Escherichia
coli) 		PF00905
(Transpeptidase)
PF00912
(Transgly)
PF14814
(UB2H) 		5 LEU A 128
ASP A 198
ARG A 156
GLU A 340
GLU A 341
 None
 1.40A 3k39I-5hlbA:
undetectable		 3k39I-5hlbA:
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.
5hu3 CALCIUM/CALMODULIN-D
EPENDENT PROTEIN
KINASE TYPE II ALPHA
CHAIN

(Drosophila
melanogaster) 		PF00069
(Pkinase) 		5 LEU A 143
ASP A 157
GLU A  97
ALA A  24
GLU A 140
 ADP  A 301 (-4.7A)
MG  A 302 ( 3.3A)
ADP  A 301 (-3.5A)
TPO  B 787 (-3.1A)
None
 1.49A 3k39I-5hu3A:
undetectable		 3k39I-5hu3A:
21.01
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.
5iy3 GENOME POLYPROTEIN

(Zika virus) 		PF00948
(Flavi_NS1) 		5 ARG A 211
LEU A 212
ARG A 214
ARG A 276
GLU A 278
 None
 0.81A 3k39I-5iy3A:
undetectable		 3k39I-5iy3A:
22.37
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.
5jxr CHROMATIN-REMODELING
COMPLEX ATPASE-LIKE
PROTEIN

(Thermothelomyces
thermophila) 		PF00176
(SNF2_N)
PF00271
(Helicase_C) 		5 GLU A 157
LEU A 161
GLU A 132
GLU A 156
ARG A 136
 None
 1.38A 3k39I-5jxrA:
undetectable		 3k39I-5jxrA:
18.97
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.
5kbr SERINE/THREONINE-PRO
TEIN KINASE PAK 1

(Homo sapiens) 		PF00069
(Pkinase) 		5 GLU A 434
ARG A 509
ARG A 388
ALA A 412
GLU A 423
 None
 1.34A 3k39I-5kbrA:
undetectable		 3k39I-5kbrA:
20.57
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.
5oas MALATE SYNTHASE G

(Pseudomonas
aeruginosa) 		no annotation 5 ARG A 422
GLU A 415
LEU A 425
ARG A 450
ALA A  41
 None
 1.31A 3k39I-5oasA:
undetectable		 3k39I-5oasA:
19.13
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.
6br6 NEURAMINIDASE

(Influenza A
virus) 		no annotation 12 ARG A 118
GLU A 119
LEU A 134
ASP A 151
ARG A 152
ARG A 156
ARG A 224
GLU A 227
ALA A 246
GLU A 276
GLU A 277
ARG A 292
 E3M  A 511 (-3.0A)
E3M  A 511 (-3.6A)
None
E3M  A 511 (-2.9A)
E3M  A 511 (-3.8A)
None
E3M  A 511 (-3.8A)
E3M  A 511 ( 4.8A)
E3M  A 511 (-3.1A)
E3M  A 511 (-2.3A)
E3M  A 511 ( 3.6A)
E3M  A 511 (-2.9A)
 0.64A 3k39I-6br6A:
53.9		 3k39I-6br6A:
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.
6br6 NEURAMINIDASE

(Influenza A
virus) 		no annotation 5 GLU A 119
LEU A 134
ASP A 151
ARG A 156
ARG A 371
 E3M  A 511 (-3.6A)
None
E3M  A 511 (-2.9A)
None
E3M  A 511 (-2.9A)
 1.44A 3k39I-6br6A:
53.9		 3k39I-6br6A:
undetectable