Receptor
PDB id Resolution Class Description Source Keywords
6CVW 1.78 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/4A WT PROTEASE IN COMPLEX WITH 5172 LINEAR ANALOGUE) HEPACIVIRUS C NS3/4A PROTEASE HEPATITIS C VIRUS DRUG RESISTANCE PROTEASINHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: QUINOXALINE-BASED LINEAR HCV NS3/4A PROTEASE INHIBI EXHIBIT POTENT ACTIVITY AGAINST DRUG RESISTANT VARI ACS MED CHEM LETT V. 9 691 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1204;
A:1202;
A:1205;
A:1203;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:1201;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
FH1 A:1206;
 Valid;
 none;
 Ki = 7.1 nM
754.893 C37 H50 N6 O9 S Cc1c(...
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: FH1; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FH1 1 1
2 FH4 0.830769 1
3 FHD 0.690141 0.909091
4 L5T 0.493902 0.752577
5 5RS 0.48366 0.914894
6 2R8 0.474359 0.945055
7 OLV 0.446429 0.956522
8 2R9 0.440252 0.905263
9 L4T 0.414773 0.732673
10 ON4 0.409357 0.956522
11 9H4 0.409357 0.967391
12 OMS 0.406977 0.946237
13 OLJ 0.403409 0.956522
14 OMV 0.403409 0.926316
15 GKM 0.402299 0.946237
Similar Ligands (3D)
Ligand no: 1; Ligand: FH1; Similar ligands found: 6
No: Ligand Similarity coefficient
1 SUE 0.9230
2 L9J 0.9090
3 L9P 0.9013
4 5R2 0.8989
5 OLY 0.8614
6 Z1E 0.8612
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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