Receptor
PDB id Resolution Class Description Source Keywords
3SUD 1.96 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF NS3/4A PROTEASE IN COMPLEX WITH MK-5172 HEPATITIS C VIRUS DRUG RESISTANCE DRUG DESIGN PROTEASE INHIBITORS HCV SERIPROTEASE VIRAL PROTEIN HYDROLASE-INHIBITOR COMPLEX
Ref.: THE MOLECULAR BASIS OF DRUG RESISTANCE AGAINST HEPA VIRUS NS3/4A PROTEASE INHIBITORS. PLOS PATHOG. V. 8 02832 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1202;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
SUE A:1201;
B:1201;
C:1201;
D:1201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.14 nM
766.903 C38 H50 N6 O9 S CC(C)...
ZN A:1203;
B:1202;
C:1202;
D:1202;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SUD 1.96 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF NS3/4A PROTEASE IN COMPLEX WITH MK-5172 HEPATITIS C VIRUS DRUG RESISTANCE DRUG DESIGN PROTEASE INHIBITORS HCV SERIPROTEASE VIRAL PROTEIN HYDROLASE-INHIBITOR COMPLEX
Ref.: THE MOLECULAR BASIS OF DRUG RESISTANCE AGAINST HEPA VIRUS NS3/4A PROTEASE INHIBITORS. PLOS PATHOG. V. 8 02832 2012
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5EQR - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
2 5ETX - 5RS C36 H52 N6 O9 S CCc1c(nc2c....
3 5VP9 Ki = 1.03 nM 9H7 C38 H46 N6 O8 S2 CC(C)(C)OC....
4 4WF8 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
5 3SU2 Ki = 44.8 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
6 5EQS - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
7 3RC5 - ACE GLN GLU ARG GLU VAL PRO CYS n/a n/a
8 3M5M - ACE PHE ASP GLU MET GLU GLU CYS n/a n/a
9 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
10 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
11 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
12 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
13 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
14 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
15 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
16 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
17 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
18 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
19 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
20 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
21 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
22 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
23 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
24 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
25 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
26 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
27 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
28 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5EQR - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
2 5ETX - 5RS C36 H52 N6 O9 S CCc1c(nc2c....
3 5VP9 Ki = 1.03 nM 9H7 C38 H46 N6 O8 S2 CC(C)(C)OC....
4 4WF8 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
5 3SU2 Ki = 44.8 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
6 5EQS - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
7 3RC5 - ACE GLN GLU ARG GLU VAL PRO CYS n/a n/a
8 3M5M - ACE PHE ASP GLU MET GLU GLU CYS n/a n/a
9 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
10 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
11 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
12 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
13 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
14 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
15 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
16 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
17 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
18 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
19 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
20 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
21 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
22 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
23 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
24 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
25 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
26 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
27 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
28 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
29 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
30 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EQR - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
2 5ETX - 5RS C36 H52 N6 O9 S CCc1c(nc2c....
3 5VP9 Ki = 1.03 nM 9H7 C38 H46 N6 O8 S2 CC(C)(C)OC....
4 4WF8 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
5 3SU2 Ki = 44.8 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
6 5EQS - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
7 3RC5 - ACE GLN GLU ARG GLU VAL PRO CYS n/a n/a
8 3M5M - ACE PHE ASP GLU MET GLU GLU CYS n/a n/a
9 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
10 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
11 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
12 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
13 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
14 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
15 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
16 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
17 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
18 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
19 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
20 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
21 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
22 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
23 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
24 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
25 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
26 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
27 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
28 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
29 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
30 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SUE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 SUE 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found: 60
This union binding pocket(no: 1) in the query (biounit: 3sud.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2XYA 7L4 0.008589 0.43921 None
2 3BIB PSF 0.01065 0.42239 None
3 3CYQ AMU 0.01397 0.4159 None
4 1I0B PEL 0.01341 0.41143 1.97044
5 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 0.01884 0.41255 2.46305
6 5L2Z 70C 0.001046 0.45067 2.95567
7 1OSS BEN 0.0143 0.41646 2.95567
8 2G50 PYR 0.02182 0.40388 3.44828
9 2OUA AES 0.0007098 0.47164 3.7234
10 4SGA ACE PRO ALA PRO PHE 0.001087 0.4523 3.8674
11 5FAH 5VT 0.0002184 0.46463 3.94089
12 2BDG PBZ 0.004869 0.44056 3.94089
13 1PCA VAL 0.009019 0.42286 3.94089
14 1NJJ GET 0.01877 0.41258 3.94089
15 2OQ5 BEN 0.02024 0.41092 3.94089
16 1XPJ TLA 0.01664 0.40965 3.96825
17 1SQA UI1 0.000446 0.46563 4.4335
18 4D8N 0HM 0.0002462 0.46241 4.4335
19 1IAU ACE ILE GLU PRO ASJ 0.001171 0.44617 4.4335
20 1ELE 0QN 0.0002624 0.44267 4.4335
21 5NB7 8NQ 0.001763 0.42423 4.4335
22 2AIQ BEN 0.0146 0.41599 4.4335
23 4YOI 4F4 0.006277 0.40586 4.4335
24 3ALT MLB 0.0192 0.41039 5.09554
25 2PKA BEN 0.0302 0.40163 5.26316
26 5A8Y VBM 0.001234 0.41992 5.41872
27 3QDW A2G 0.01273 0.4177 5.59441
28 3QDV A2G 0.01475 0.4123 5.59441
29 3QDY A2G GAL 0.01712 0.41193 5.59441
30 3QDT A2G GAL 0.01895 0.40886 5.59441
31 5WB6 9ZM 0.00008543 0.48724 5.91133
32 5Q0F 9FA 0.000143 0.44624 5.91133
33 4C2C ALA VAL PRO ALA 0.007055 0.40037 5.91133
34 1O5E 132 0.0008181 0.41068 6.14035
35 1GXU 2HP 0.002766 0.42217 6.59341
36 3N7O N7O 0.0000243 0.46868 7.38916
37 1Q9I TEO 0.03037 0.40298 7.38916
38 1PIG GLC GLC 0.0333 0.40504 7.88177
39 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0002581 0.46668 8.37438
40 1PQ7 ARG 0.001435 0.44216 8.37438
41 4DSU BZI 0.02465 0.40596 8.46561
42 3QPB URA 0.01925 0.40785 8.86699
43 1HPG BOC ALA ALA PRO GLU 0.00039 0.4784 9.62567
44 3UTU 1TS 0.0007123 0.4567 9.85222
45 3VXE DPN PRO ARG 0.004865 0.40725 9.85222
46 1TMT DPN PRO ARG 0.002699 0.40526 9.85222
47 1EB1 ZAL PRO MMO 0.0003548 0.40514 9.85222
48 1SL3 170 0.005061 0.405 9.85222
49 2H7C SIA 0.02694 0.40397 9.85222
50 1A5V Y3 0.02503 0.40538 10.1266
51 4ONT SIA GAL BGC 0.01826 0.41295 10.3448
52 1T32 OHH 0.0002295 0.47829 11.8227
53 3O5N BR0 0.009833 0.42587 12.8079
54 5TDC NMM ILE PHE SER 0.02893 0.40589 13.1579
55 5JWI ARG GLU 0.002206 0.42955 14.2857
56 2P8O BVA 0.001131 0.44244 16.4948
57 2B6N ALA PRO THR 0.004835 0.43683 16.7488
58 1G0N NDP 0.00944 0.41271 18.2266
59 1YRO UDP 0.02179 0.40381 19.7044
60 2EC9 24X 0.0005574 0.425 28.3333
Pocket No.: 2; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 3sud.bio1) has 52 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NFE BEN 0.02634 0.4085 3.94089
2 1GJC 130 0.0007926 0.40642 4.4335
3 1QSC ACE TYR PRO ILE GLN GLU THR 0.009528 0.40805 5.75916
4 2ANM CDO 0.004755 0.40326 9.85222
5 3WOL VAL TYR 0.002254 0.40402 10.8374
6 3ZJX BOG 0.01314 0.42443 11.7647
Pocket No.: 3; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 3sud.bio2) has 58 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MTI 2DX 0.01941 0.42543 None
2 5MX4 HPA 0.04718 0.40455 2.46305
3 2B7D C1B 0.002802 0.401 2.95567
4 5TP0 BRN 0.01825 0.42646 3.44828
5 4OQR 2UO 0.03085 0.40099 3.44828
6 3CH8 PRO GLN PRO VAL ASP SER TRP VAL 0.01838 0.41607 3.58974
7 4O97 NTX 0.002748 0.41707 3.94089
8 2P3T 993 0.01082 0.40651 4.4335
9 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 0.003715 0.40373 4.4335
10 2VH6 GSV 0.006729 0.40958 5.22388
11 2W5P CL8 0.01849 0.42689 6.04027
12 1D9I 00P 0.001657 0.42913 9.85222
13 1D3D BZT 0.003103 0.42735 9.85222
14 1RZX ACE VAL LYS GLU SER LEU VAL 0.03513 0.4114 12.2449
15 4R4U COA 0.01275 0.40331 12.8079
Pocket No.: 4; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 3sud.bio4) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GMK AMP 0.0002137 0.47445 None
2 1SDW IYT 0.01781 0.40095 2.46305
3 2V8L GLC GLC GLC GLC GLC GLC GLC 0.04616 0.41104 2.83019
4 1SES AMP 0.02648 0.40006 4.4335
5 4IN9 SER TRP PHE PRO 0.02456 0.40503 5.42169
6 1MFA GLA MMA ABE 0.03157 0.40114 6.66667
7 1GXS BEZ 0.03421 0.40024 6.89655
8 1WHT BZS 0.02641 0.40167 7.18954
9 2OG2 MLI 0.04755 0.40251 8.86699
10 3V1S 0LH 0.03006 0.40628 15.2709
11 1G0N PHH 0.0123 0.40761 18.2266
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