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 (31)
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 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
11 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
12 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
13 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
14 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
15 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
16 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
17 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
18 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
19 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
20 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
21 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
22 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
23 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
24 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
25 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
26 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
27 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
28 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
29 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
30 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
31 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
70% Homology Family (35)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
11 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
12 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
13 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
14 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
15 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
16 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
17 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
18 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
19 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
20 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
21 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
22 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
23 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
24 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
25 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
26 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
27 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
28 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
29 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
30 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
31 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
32 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
33 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
34 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
35 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
50% Homology Family (35)
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 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
11 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
12 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
13 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
14 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
15 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
16 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
17 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
18 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
19 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
20 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
21 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
22 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
23 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
24 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
25 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
26 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
27 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
28 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
29 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
30 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
31 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
32 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
33 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
34 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
35 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 with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3sud.bio3) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3sud.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3sud.bio2) has 58 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3SUD; Ligand: SUE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3sud.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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