Receptor
PDB id Resolution Class Description Source Keywords
4NWK 1.62 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXE BMS-605339 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(42 S)-1-((CYCLOPROPYLSULFONYL)CARBA MOYL)-2-VINYLCYCLOPROPYL)ME THOXY-1-ISOQUINOLINYL)OX Y)-L-PROLINAMIDE HEPATITIS C VIRUS HYDROLASE/HYDROLASE INHIBITOR SERINE PROTEASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: DISCOVERY AND EARLY CLINICAL EVALUATION OF BMS-6053 POTENT AND ORALLY EFFICACIOUS TRIPEPTIDIC ACYLSULFO NS3 PROTEASE INHIBITOR FOR THE TREATMENT OF HEPATIT VIRUS INFECTION. J.MED.CHEM. V. 57 1708 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:305;
A:307;
A:304;
A:306;
A:308;
A:310;
A:309;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:302;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
2R8 A:301;
Valid;
none;
submit data
713.841 C35 H47 N5 O9 S CC(C)...
SO4 A:303;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NWK 1.62 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HEPATIS C VIRUS PROTEASE (NS3) COMPLEXE BMS-605339 AKA N-(TERT-BUTOXYCARBONYL)-3-ME THYL-L-VALYL-(42 S)-1-((CYCLOPROPYLSULFONYL)CARBA MOYL)-2-VINYLCYCLOPROPYL)ME THOXY-1-ISOQUINOLINYL)OX Y)-L-PROLINAMIDE HEPATITIS C VIRUS HYDROLASE/HYDROLASE INHIBITOR SERINE PROTEASE HYDROLASE-HYINHIBITOR COMPLEX
Ref.: DISCOVERY AND EARLY CLINICAL EVALUATION OF BMS-6053 POTENT AND ORALLY EFFICACIOUS TRIPEPTIDIC ACYLSULFO NS3 PROTEASE INHIBITOR FOR THE TREATMENT OF HEPATIT VIRUS INFECTION. J.MED.CHEM. V. 57 1708 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
2 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
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: 2R8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2R8 1 1
2 2R9 0.676692 0.955556
3 5RS 0.545455 0.923077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NWK; Ligand: 2R8; Similar sites found: 34
This union binding pocket(no: 1) in the query (biounit: 4nwk.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BIB PSF 0.02193 0.40594 None
2 4YLU R30 0.005359 0.41415 2.73973
3 5FAH 5VT 0.0002536 0.46393 3.65297
4 1XUJ BOZ 0.0009747 0.46437 4.10959
5 1SQA UI1 0.0005174 0.45886 4.10959
6 1IAU ACE ILE GLU PRO ASJ 0.001326 0.44559 4.10959
7 1ELE 0QN 0.0003071 0.4454 4.10959
8 4D8N 0HM 0.0003544 0.43974 4.10959
9 5NB7 8NQ 0.002008 0.41841 4.10959
10 4YOI 4F4 0.006585 0.40667 4.10959
11 5JWI ARG GLU 0.004131 0.4192 5.02283
12 3ALT MLB 0.02202 0.41339 5.09554
13 2PKA BEN 0.02654 0.40583 5.26316
14 5Q0F 9FA 0.000255 0.4421 5.47945
15 5WB6 9ZM 0.0001472 0.43883 5.47945
16 3QDW A2G 0.02135 0.40958 5.59441
17 3QDT A2G GAL 0.02913 0.40106 5.59441
18 1O5E 132 0.0009774 0.40276 6.14035
19 5GVR LMR 0.01772 0.42529 6.39269
20 5KJW 53C 0.03154 0.40024 6.39269
21 1GXU 2HP 0.003392 0.42196 6.59341
22 3N7O N7O 0.00002861 0.47266 6.84932
23 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0004827 0.45108 7.30594
24 1EB1 ZAL PRO MMO 0.0003823 0.46015 9.13242
25 4ONT SIA GAL BGC 0.009603 0.42999 9.58904
26 1HPG BOC ALA ALA PRO GLU 0.0005782 0.47224 9.62567
27 3WOL VAL TYR 0.002098 0.40145 10.0457
28 5A8Y VBM 0.0006529 0.45057 10.0917
29 5L2Z 70C 0.001035 0.44719 10.3448
30 1T32 OHH 0.0002189 0.48129 10.9589
31 5GQX GLC GLC GLC 0.0308 0.41019 11.8721
32 2P8O BVA 0.001082 0.4452 14.433
33 2B6N ALA PRO THR 0.005243 0.43168 15.5251
34 2EC9 24X 0.0006508 0.44222 30
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