Receptor
PDB id Resolution Class Description Source Keywords
3RC5 1.6 Å EC: 3.4.21.98 MOLECULAR MECHANISMS OF VIRAL AND HOST-CELL SUBSTRATE RECOGN HCV NS3/4A PROTEASE HEPATITIS C VIRUS SUBTYPE 1A DRUG RESISTANCE DRUG DESIGN PROTEASE INHIBITORS SERINE PRHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: MOLECULAR MECHANISMS OF VIRAL AND HOST-CELL SUBSTRA RECOGNITION BY HCV NS3/4A PROTEASE. J.VIROL. 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE GLN GLU ARG GLU VAL PRO CYS B:0;
Valid;
none;
submit data
899.981 n/a SCC(N...
SO4 A:1;
A:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:1183;
Part of Protein;
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 (33)
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 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
11 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
12 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
13 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
14 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
15 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
16 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
17 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
18 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
19 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
20 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
21 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
22 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
23 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
24 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
25 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
26 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
27 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
28 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
29 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
30 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
31 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
32 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
33 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
70% Homology Family (37)
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 6NZV - L9J C40 H54 F2 N6 O9 S CC[C@@H]1[....
10 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
11 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
12 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
13 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
14 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
15 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
16 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
17 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
18 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
19 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
20 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
21 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
22 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
23 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
24 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
25 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
26 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
27 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
28 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
29 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
30 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
31 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
32 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
33 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
35 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
36 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
37 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
50% Homology Family (37)
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 4WH6 - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
11 6CVW Ki = 7.1 nM FH1 C37 H50 N6 O9 S Cc1c(nc2cc....
12 3SV9 - SV6 C36 H55 N7 O6 CCC[C@@H](....
13 5EPN Ki = 2 nM 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
14 3M5N - SER GLU CYS THR THR PRO CYS n/a n/a
15 3SU0 Ki = 162 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
16 3SU4 Ki = 554 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
17 6CVY Ki = 3.9 nM FHD C36 H49 Cl N6 O9 S CCCCCOC(=O....
18 3SUE Ki = 0.84 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
19 3SU3 Ki = 0.74 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
20 5VOJ Ki = 3.6 nM 9H4 C37 H50 N6 O9 S Cc1c(nc2cc....
21 6CVX Ki = 21 nM FH4 C39 H54 N6 O9 S CC(C)c1c(n....
22 3SU6 Ki = 958 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
23 3SUF Ki = 27.8 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
24 3SU1 Ki = 208 nM TSV C35 H44 F N5 O9 S CC(C)(C)OC....
25 3SU5 Ki = 2635 nM SU3 C38 H55 N5 O9 S CC[C@@H]1C....
26 5EQQ Ki = 9.5 nM 5RS C36 H52 N6 O9 S CCc1c(nc2c....
27 3SUG Ki = 620 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
28 3SUD Ki = 0.14 nM SUE C38 H50 N6 O9 S CC(C)(C)[C....
29 3M5O - ACE THR GLU ASP VAL VAL CYS CYS n/a n/a
30 5ESB - SU3 C38 H55 N5 O9 S CC[C@@H]1C....
31 6NZT - L9P C40 H52 F4 N6 O9 S CC[C@@H]1[....
32 5EPY - 5R2 C37 H50 N6 O9 S CCc1c(nc2c....
33 3M5L - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
34 4NWL - 2R9 C35 H46 Cl N5 O9 S CC(C)(C)[C....
35 6BQJ - Z1B C39 H49 F2 N5 O9 S CC(C)(C)[C....
36 6BQK ic50 = 1 nM Z1E C34 H44 Cl F2 N5 O9 S CC(C)(C)[C....
37 4NWK - 2R8 C35 H47 N5 O9 S CC(C)(C)[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACE GLN GLU ARG GLU VAL PRO CYS; Similar ligands found: 98
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE GLN GLU ARG GLU VAL PRO CYS 1 1
2 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.616541 0.794118
3 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.544118 0.893939
4 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.529851 0.838235
5 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.515625 0.919355
6 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.514493 0.893939
7 CYS THR PRO SER ARG 0.504065 0.820895
8 LEU PRO PRO GLU GLU ARG LEU ILE 0.496241 0.920635
9 ACE GLU VAL ASN ALA PRO VAL LPD 0.495935 0.8
10 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.492754 0.880597
11 SER GLU CYS THR THR PRO CYS 0.491935 0.761194
12 SER PRO LYS ARG ILE ALA 0.488189 0.861538
13 ACE GLU ALA GLN THR ARG LEU 0.487805 0.681818
14 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.485714 0.921875
15 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.485294 0.811594
16 ARG ARG ARG GLU ARG SER PRO THR ARG 0.485294 0.835821
17 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.48366 0.816901
18 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.482014 0.892308
19 ACE GLU VAL ASN PRO ALA VAL LPD 0.480315 0.8
20 ARG PRO LYS ARG ILE ALA 0.477273 0.888889
21 LYS PRO SEP GLN GLU LEU 0.475806 0.732394
22 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.473333 0.865672
23 ARG ARG ARG GLU THR GLN VAL 0.470085 0.681818
24 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.469512 0.816901
25 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.466667 0.764706
26 MET CYS PRO ARG MET THR ALA VAL MET 0.465753 0.828571
27 DPN PRO DAR CYS NH2 0.464 0.825397
28 LEU PRO PHE GLU ARG ALA THR VAL MET 0.462025 0.830986
29 ACE GLU VAL ASN PRO 0.46087 0.809524
30 ACE GLU VAL ALA PRO PRO VAL LPD 0.460317 0.83871
31 ACE ARG THR PRO SEP LEU PRO THR PIP 0.457746 0.74026
32 ACE GLU VAL ASN PRO PRO VAL PRO NH2 0.454545 0.8
33 ACE PRO VAL GLN GLU THR NH2 0.454545 0.772727
34 LYS PRO VAL LEU ARG THR ALA 0.453237 0.863636
35 5JP PRO LYS ARG ILE ALA 0.451613 0.848485
36 THR ARG ARG GLU THR GLN LEU 0.45082 0.671642
37 ARG GLU ARG SER PRO THR ARG 0.45082 0.875
38 ACE GLU VAL ASN PRO PRO VAL LPD 0.450382 0.8
39 ACE PRO ILE GLN GLU GLU 0.449153 0.809524
40 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.447368 0.739726
41 DPN PRO DAR DTH NH2 0.44186 0.791045
42 DPN PRO DAR ILE NH2 0.44186 0.828125
43 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.438849 0.735294
44 LEU PRO PHE GLU ARG ALA THR ILE MET 0.438272 0.819444
45 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.4375 0.671642
46 TYR PRO LYS ARG ILE ALA 0.4375 0.811594
47 THR LYS PRO ARG 0.435897 0.883333
48 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.434483 0.936508
49 ALA PHE ARG ILE PRO LEU THR ARG 0.433333 0.814286
50 PRO PRO PRO VAL PRO PRO ARG ARG ARG ARG 0.431818 0.887097
51 ALA MET ALA PRO ARG THR LEU LEU LEU 0.429577 0.855072
52 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.42953 0.850746
53 1IP CYS PHE SER LYS PRO ARG 0.427632 0.84058
54 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.426752 0.826087
55 DPN PRO ARG 0.42623 0.83871
56 ACE MET GLN SER TPO PRO LEU NH2 0.42446 0.688312
57 ALA VAL PRO ILE ALA GLN 0.424 0.806452
58 GLU ARG THR ILE PRO ILE THR ARG GLU 0.423358 0.808824
59 PHE ASN ARG PRO VAL 0.423358 0.876923
60 SAC ARG GLY THR GLN THR GLU 0.423077 0.671642
61 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.422619 0.766234
62 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.42069 0.723684
63 ALA ARG MLZ SER ALA PRO ALA THR 0.41958 0.802817
64 3BY PRO LYS ARG ILE ALA 0.41844 0.850746
65 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.41844 0.921875
66 PRO PRO LYS ARG ILE ALA 0.41844 0.888889
67 SER PRO ARG LEU PRO LEU LEU GLU SER 0.41791 0.887097
68 ALA PRO ASP THR ARG PRO 0.41791 0.865672
69 THR PRO ARG ARG SER MLZ SER ALA 0.41791 0.788732
70 GLU PRO GLY GLY SER ARG 0.416667 0.846154
71 SER SER GLY LYS VAL PRO LEU 0.413534 0.787879
72 PRO GLN PTR GLU GLU ILE PRO ILE 0.413333 0.693333
73 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.413333 0.857143
74 ACE TYR PRO ILE GLN GLU THR 0.412587 0.714286
75 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.412587 0.876923
76 ILE THR ASP GLN VAL PRO PHE SER VAL 0.411765 0.71831
77 ILE GLN GLN SER ILE GLU ARG ILE 0.410853 0.656716
78 SER HIS PRO ARG PRO ILE ARG VAL 0.410596 0.791667
79 ILE MET ASP GLN VAL PRO PHE SER VAL 0.410256 0.712329
80 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.409091 0.903226
81 GLU PTR LEU GLY LEU ASP VAL PRO VAL 0.408333 0.806452
82 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.407895 0.863636
83 SER ARG ASP HIS SER ARG THR PRO MET 0.407407 0.773333
84 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.406977 0.786667
85 SER ALA PRO ASP THR ARG PRO ALA 0.405594 0.852941
86 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.404762 0.850746
87 GLU ALA GLN THR ARG LEU 0.40458 0.666667
88 ASN ARG PRO ILE LEU SER LEU 0.404255 0.826087
89 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.403846 0.863636
90 LEU PRO PHE ASP ARG THR THR ILE MET 0.403727 0.808219
91 PRO SER ARG VAL 0.403361 0.769231
92 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.402985 0.873016
93 GLN ALA SER TPO PRO ARG NIT 0.402516 0.666667
94 SER SER GLY LYS VAL PRO LEU SER 0.40146 0.776119
95 PRO GLN PTR GLU PTR ILE PRO ALA 0.401316 0.675325
96 ACE GLN THR ALA ARG PRK SER THR 0.4 0.686567
97 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.4 0.814286
98 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.4 0.784615
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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