Receptor
PDB id Resolution Class Description Source Keywords
3m5o 1.6 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/4A PROTEASE IN COMPLEX WITH N-T PRODUCT 5A5B HEPATITIS C VIRUS SUBTYPE 1A HCV HEPATITIS C VIRUS NS3 PROTEASE DRUG RESISTANCE SERIPROTEASE CHIMERA PROTEIN FUSION PROTEIN HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: DRUG RESISTANCE AGAINST HCV NS3/4A INHIBITORS IS DE THE BALANCE OF SUBSTRATE RECOGNITION VERSUS INHIBIT BINDING. PROC.NATL.ACAD.SCI.USA V. 107 20986 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE THR GLU ASP VAL VAL CYS CYS C:0;
D:0;
 Valid;
Valid;
 none;
none;
 submit data
806.892 n/a SCC(N...
SO4 A:1;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
ZN A:1183;
B:2;
 Part of Protein;
Part of Protein;
 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 (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 6NZV - L9J C40 H54 F2 N6 O9 S CC[C@@H]1[....
10 6PIZ Ki = 27.9 nM ON4 C37 H48 N6 O9 S Cc1c(nc2cc....
11 6PJ2 Ki = 81 nM OM7 C40 H55 N7 O9 S CC[C@H](C)....
12 6PIW Ki = 12.7 nM OLV C39 H52 N6 O9 S Cc1c(nc2cc....
13 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
14 6UE3 Ki = 52 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
15 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
16 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
17 5EPN Kd = 2.2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
18 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
19 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
20 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
21 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
22 6PIX Ki = 931 nM OLY C40 H55 N7 O10 S Cc1c(nc2c(....
23 6PJ0 Ki = 21.7 nM OMV C40 H54 N6 O9 S CCC1(CCCC1....
24 6PIU Ki = 9.68 nM OL7 C42 H57 N7 O10 S Cc1c(nc2cc....
25 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
26 6PIY Ki = 46.4 nM OMS C38 H50 N6 O9 S Cc1c(nc2cc....
27 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
28 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
29 6PIV Ki = 2.3 nM OLJ C39 H50 N6 O9 S Cc1c(nc2cc....
30 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
31 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
32 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
33 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
35 6PJ1 Ki = 16 nM GKM C39 H52 N6 O9 S Cc1c(nc2cc....
36 5EQQ Kd = 6.7 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
37 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
38 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
39 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
40 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
41 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
42 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
43 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
70% Homology Family (48)
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 6NZV - L9J C40 H54 F2 N6 O9 S CC[C@@H]1[....
10 6PIZ Ki = 27.9 nM ON4 C37 H48 N6 O9 S Cc1c(nc2cc....
11 6PJ2 Ki = 81 nM OM7 C40 H55 N7 O9 S CC[C@H](C)....
12 6PIW Ki = 12.7 nM OLV C39 H52 N6 O9 S Cc1c(nc2cc....
13 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
14 6UE3 Ki = 52 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
15 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
16 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
17 5EPN Kd = 2.2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
18 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
19 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
20 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
21 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
22 6PIX Ki = 931 nM OLY C40 H55 N7 O10 S Cc1c(nc2c(....
23 6PJ0 Ki = 21.7 nM OMV C40 H54 N6 O9 S CCC1(CCCC1....
24 6PIU Ki = 9.68 nM OL7 C42 H57 N7 O10 S Cc1c(nc2cc....
25 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
26 6PIY Ki = 46.4 nM OMS C38 H50 N6 O9 S Cc1c(nc2cc....
27 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
28 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
29 6PIV Ki = 2.3 nM OLJ C39 H50 N6 O9 S Cc1c(nc2cc....
30 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
31 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
32 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
33 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
35 6PJ1 Ki = 16 nM GKM C39 H52 N6 O9 S Cc1c(nc2cc....
36 5EQQ Kd = 6.7 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
37 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
38 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
39 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
40 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
41 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
42 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
43 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
44 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
45 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
46 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
47 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
48 7D5L ic50 = 4.8 nM GXO C40 H51 F4 N5 O9 S CC[C@@H]1C....
50% Homology Family (48)
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 6NZV - L9J C40 H54 F2 N6 O9 S CC[C@@H]1[....
10 6PIZ Ki = 27.9 nM ON4 C37 H48 N6 O9 S Cc1c(nc2cc....
11 6PJ2 Ki = 81 nM OM7 C40 H55 N7 O9 S CC[C@H](C)....
12 6PIW Ki = 12.7 nM OLV C39 H52 N6 O9 S Cc1c(nc2cc....
13 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
14 6UE3 Ki = 52 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
15 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
16 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
17 5EPN Kd = 2.2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
18 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
19 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
20 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
21 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
22 6PIX Ki = 931 nM OLY C40 H55 N7 O10 S Cc1c(nc2c(....
23 6PJ0 Ki = 21.7 nM OMV C40 H54 N6 O9 S CCC1(CCCC1....
24 6PIU Ki = 9.68 nM OL7 C42 H57 N7 O10 S Cc1c(nc2cc....
25 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
26 6PIY Ki = 46.4 nM OMS C38 H50 N6 O9 S Cc1c(nc2cc....
27 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
28 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
29 6PIV Ki = 2.3 nM OLJ C39 H50 N6 O9 S Cc1c(nc2cc....
30 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
31 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
32 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
33 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
35 6PJ1 Ki = 16 nM GKM C39 H52 N6 O9 S Cc1c(nc2cc....
36 5EQQ Kd = 6.7 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
37 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
38 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
39 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
40 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
41 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
42 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
43 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
44 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
45 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
46 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
47 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
48 7D5L ic50 = 4.8 nM GXO C40 H51 F4 N5 O9 S CC[C@@H]1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE THR GLU ASP VAL VAL CYS CYS; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE THR GLU ASP VAL VAL CYS CYS 1 1
2 ALA GLU ASP ASP VAL GLU 0.542169 0.777778
3 ACE MET GLU GLU VAL ASP 0.534884 0.75
4 ACE ASP GLU VAL ASP 0QE 0.529412 0.822222
5 PRO THR VAL GLU GLU VAL ASP 0.494845 0.788462
6 ACE ASP GLU VAL ASP 0QE DTT 0.475248 0.792453
7 ACE ILE GLU SER THR GLU ILE 0.473118 0.869565
8 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.471264 0.795455
9 ASP THR GLU MET GLU GLU VAL ASP 0.457447 0.734694
10 ACE PHE ASP GLU MET GLU GLU CYS 0.455446 0.72549
11 GLU GLU ILE ASP VAL VAL SER VAL 0.455446 0.851064
12 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.447059 0.909091
13 ACE MET GLU GLU VAL PHE 0.44 0.686275
14 ALA SER ASN GLU ASP MET GLU THR MET 0.438095 0.803922
15 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.427273 0.74
16 ARG GLU ASP GLN GLU THR ALA VAL 0.427184 0.886364
17 HIS MET THR GLU VAL VAL ARG ARG CYS 0.421875 0.646154
18 THR LEU ILE ASP LEU THR GLU LEU ILE 0.419048 0.866667
19 ACE VAL GLU ILE ASA 0.414894 0.772727
20 ACE GLN LEU VAL THR SER LEU 0.414141 0.891304
21 VAL THR THR ASP ILE GLN VAL LYS VAL 0.410714 0.854167
22 SER ARG MET GLU GLU VAL ASP 0.40367 0.82
23 HIS MET THR GLU VAL VAL ARG HIS CYS 0.402985 0.636364
24 GLU LEU ASP 1OL VAL GLU PHE 0.401639 0.734694
25 ALA SER ASN GLU ASN MET GLU THR MET 0.4 0.803922
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE THR GLU ASP VAL VAL CYS CYS; Similar ligands found: 0
No: Ligand Similarity coefficient
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
APoc FAQ
Feedback