Receptor
PDB id Resolution Class Description Source Keywords
3M5N 1.9 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/4A PROTEASE IN COMPLEX WITH N-T PRODUCT 4B5A 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
SER GLU CYS THR THR PRO CYS F:1;
G:1;
H:1;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
738.817 n/a SCC(N...
SO4 A:1;
B:2;
C:3;
D:4;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1181;
B:1181;
C:1181;
D:1181;
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: SER GLU CYS THR THR PRO CYS; Similar ligands found: 63
No: Ligand ECFP6 Tc MDL keys Tc
1 SER GLU CYS THR THR PRO CYS 1 1
2 LYS LEU THR PRO LEU CYS VAL THR LEU 0.554622 0.916667
3 SER THR CYS PRO ALA ALA 0.533981 0.964912
4 LEU PRO GLU THR GLY 0.527778 0.915254
5 CYS THR PRO SER ARG 0.526316 0.859375
6 ACE GLN GLU ARG GLU VAL PRO CYS 0.516129 0.746269
7 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.496 0.887097
8 GLU ARG THR ILE PRO ILE THR ARG GLU 0.480315 0.820895
9 ARG ARG ARG GLU ARG SER PRO THR ARG 0.476562 0.846154
10 SER MET PRO GLU LEU SER PRO VAL LEU 0.465649 0.875
11 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.465649 0.820895
12 LEU PRO PHE GLU LYS SER THR VAL MET 0.465278 0.876923
13 SER ALA PRO ASP THR ARG PRO ALA 0.465116 0.835821
14 SER VAL PRO ILE 0.461538 0.85
15 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.460938 0.9
16 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.450382 0.885246
17 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.445455 0.830508
18 ASN LEU VAL PRO SER VAL ALA THR VAL 0.445312 0.918033
19 SER ARG ASP HIS SER ARG THR PRO MET 0.442953 0.780822
20 GLN MET PRO THR GLU ASP GLU TYR 0.442857 0.808824
21 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.442748 0.9
22 GLU LYS PRO SER SER SER 0.442478 0.913793
23 THR PRO GLN ASP LEU ASN THR MET LEU 0.441176 0.846154
24 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.439394 0.820895
25 LYS PRO SEP GLN GLU LEU 0.438017 0.764706
26 ACE ILE GLU PRO ASJ 0.434783 0.881356
27 GLY PRO THR ILE GLU GLU VAL ASP 0.434426 0.883333
28 ASN LEU VAL PRO MET VAL ALA THR VAL 0.42963 0.859375
29 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.42953 0.811594
30 SER SER GLY LYS VAL PRO LEU 0.42623 0.9
31 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.425532 0.846154
32 ASN LEU VAL PRO THR VAL ALA THR VAL 0.425197 0.885246
33 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.423611 0.746269
34 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.423358 0.818182
35 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.421875 0.885246
36 SER SER GLY LYS VAL PRO LEU SER 0.420635 0.916667
37 PRO THR PRO SER ALA PRO VAL PRO LEU 0.419355 0.887097
38 LEU PRO PHE GLU ARG ALA THR VAL MET 0.419355 0.763889
39 SER SER CYS PRO LEU SER LYS 0.418033 0.9
40 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.416667 0.916667
41 TYR SEP PRO THR SEP PRO SER 0.414062 0.771429
42 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.414062 0.806452
43 ALA MET ALA PRO ARG THR LEU LEU LEU 0.411765 0.760563
44 LEU PRO PHE GLU ARG ALA THR ILE MET 0.411392 0.753425
45 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.410959 0.80303
46 PHE CYS HIS PRO GLN ASN THR NH2 0.410448 0.84375
47 LEU SER SER PRO VAL THR LYS SER PHE 0.410072 0.887097
48 LYS THR PHE PRO PRO THR GLU PRO LYS 0.409722 0.885246
49 ASP SER THR THR PRO ALA PRO THR 0.409091 0.833333
50 BOC ALA ALA PRO GLU 0.408696 0.75
51 ALA THR PRO PHE GLN GLU 0.40708 0.847458
52 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.406667 0.835821
53 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.406504 0.873016
54 PTR VAL PRO MET LEU 0.406015 0.675676
55 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.405405 0.80597
56 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.405405 0.823529
57 MET GLN SER TPO PRO LEU 0.404412 0.8
58 LEU LEU CYS SER TPO PRO ASN GLY LEU 0.404412 0.823529
59 ARG VAL SER PRO SER THR SER TYR THR PRO 0.403101 0.857143
60 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.402778 0.763889
61 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.402778 0.846154
62 GLY SER ASP PRO PHE LYS 0.401575 0.883333
63 ILE THR ASP GLN VAL PRO PHE SER VAL 0.401361 0.888889
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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