Receptor
PDB id Resolution Class Description Source Keywords
3P8N 1.9 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/NS4A PROTEASE COMPLEXED WITH BI HEPATITIS C VIRUS HEPATITIS C VIRUS NS3 NS4A HALOGEN BOND SERINE PROTEASEHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: COMBINED X-RAY, NMR, AND KINETIC ANALYSES REVEAL UN BINDING CHARACTERISTICS OF THE HEPATITIS C VIRUS NS PROTEASE INHIBITOR BI 201335. J.BIOL.CHEM. V. 286 11434 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L4T A:188;
B:188;
Valid;
Valid;
none;
none;
Ki = 0.53 nM
869.821 C40 H49 Br N6 O9 S CC(C)...
NA A:187;
B:187;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P8N 1.9 Å EC: 3.4.21.98 CRYSTAL STRUCTURE OF HCV NS3/NS4A PROTEASE COMPLEXED WITH BI HEPATITIS C VIRUS HEPATITIS C VIRUS NS3 NS4A HALOGEN BOND SERINE PROTEASEHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: COMBINED X-RAY, NMR, AND KINETIC ANALYSES REVEAL UN BINDING CHARACTERISTICS OF THE HEPATITIS C VIRUS NS PROTEASE INHIBITOR BI 201335. J.BIOL.CHEM. V. 286 11434 2011
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3P8O Ki = 1.89 nM L5T C40 H50 N6 O9 S CC(C)C(=O)....
2 4KTC ic50 = 1 nM 1X3 C37 H51 N5 O9 S c1ccc2c(c1....
3 3P8N Ki = 0.53 nM L4T C40 H49 Br N6 O9 S CC(C)C(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3P8O Ki = 1.89 nM L5T C40 H50 N6 O9 S CC(C)C(=O)....
2 4KTC ic50 = 1 nM 1X3 C37 H51 N5 O9 S c1ccc2c(c1....
3 3P8N Ki = 0.53 nM L4T C40 H49 Br N6 O9 S CC(C)C(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 2XCF - BBQ C32 H44 B N4 O9 B12([C@H](....
2 3P8O Ki = 1.89 nM L5T C40 H50 N6 O9 S CC(C)C(=O)....
3 4KTC ic50 = 1 nM 1X3 C37 H51 N5 O9 S c1ccc2c(c1....
4 3P8N Ki = 0.53 nM L4T C40 H49 Br N6 O9 S CC(C)C(=O)....
5 3KEE - 30B C38 H47 N5 O7 S2 Cc1c(ccc2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L4T; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 L4T 1 1
2 L5T 0.755102 0.940476
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P8N; Ligand: L4T; Similar sites found: 67
This union binding pocket(no: 1) in the query (biounit: 3p8n.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.002957 0.42857 None
2 3BIB PSF 0.01414 0.41937 None
3 1PTR PRB 0.02079 0.4074 None
4 3QPB URA 0.01641 0.41597 1.07527
5 3HAV ATP 0.03138 0.40363 1.6129
6 2HYR BGC GLC 0.02087 0.41628 1.63934
7 2HYQ MAN MAN 0.02562 0.40957 1.63934
8 2XYA 7L4 0.01214 0.43009 1.64835
9 1S8G DAO 0.0173 0.4031 1.65289
10 3UTU 1TS 0.0006923 0.44973 2.15054
11 1TMT DPN PRO ARG 0.001693 0.43426 2.15054
12 3F5A SIA GAL NAG 0.02438 0.41898 2.15054
13 3VXE DPN PRO ARG 0.003188 0.41858 2.15054
14 1EB1 ZAL PRO MMO 0.0002989 0.41562 2.15054
15 2ANM CDO 0.003213 0.40332 2.15054
16 1HPG BOC ALA ALA PRO GLU 0.0004528 0.47923 2.68817
17 1OSS BEN 0.005815 0.43997 3.22581
18 1I0B PEL 0.01158 0.41484 3.22581
19 3BY8 MLT 0.02112 0.408 3.52113
20 1PQ7 ARG 0.0009946 0.45313 3.76344
21 1R55 097 0.0104 0.4222 3.76344
22 2OVD DAO 0.03568 0.40051 3.84615
23 5FAH 5VT 0.0001744 0.47291 4.30108
24 2OUA AES 0.001359 0.46988 4.30108
25 2OQ5 BEN 0.007932 0.43574 4.30108
26 4NFE BEN 0.01586 0.42007 4.30108
27 5CPZ SIA SIA GAL NGA GAL 0.018 0.4101 4.30108
28 1T32 OHH 0.00009289 0.50036 4.83871
29 1IAU ACE ILE GLU PRO ASJ 0.0006492 0.46163 4.83871
30 1PCA VAL 0.01219 0.41977 4.83871
31 5NB7 8NQ 0.001378 0.41864 4.83871
32 1RTF BEN 0.03498 0.40105 4.83871
33 3BLI PYR 0.03428 0.40077 4.83871
34 2PKA BEN 0.01302 0.42447 5.26316
35 3N7O N7O 0.00002556 0.47894 5.37634
36 3B6R CRN 0.006226 0.44308 5.37634
37 2G36 TRP 0.02437 0.40981 5.37634
38 4YOI 4F4 0.006344 0.40903 5.37634
39 4DD8 BAT 0.0239 0.40799 5.37634
40 4D8N 0HM 0.0001992 0.47042 5.8296
41 1QSC ACE TYR PRO ILE GLN GLU THR 0.01263 0.4024 5.91398
42 1NC2 DOE 0.03335 0.40232 5.91398
43 5C2N NAG 0.03252 0.40329 6.25
44 1WHT BZS 0.02369 0.40259 6.45161
45 5Q0F 9FA 0.0001586 0.4545 6.98925
46 5WB6 9ZM 0.0000921 0.45018 6.98925
47 2AIQ BEN 0.008136 0.4324 6.98925
48 4CT7 TRP 0.02016 0.40584 6.98925
49 4SGA ACE PRO ALA PRO PHE 0.001256 0.45308 8.28729
50 5A8Y VBM 0.0008162 0.41627 8.60215
51 3B6C SDN 0.01925 0.41291 8.60215
52 1ELE 0QN 0.0003513 0.44757 9.13978
53 2BDG PBZ 0.0244 0.40982 9.13978
54 1O5E 132 0.0003696 0.47801 9.67742
55 5JWI ARG GLU 0.004665 0.41852 11.828
56 2B6N ALA PRO THR 0.002409 0.45623 12.2302
57 3WOL VAL TYR 0.002008 0.40648 12.3656
58 4ONT SIA GAL BGC 0.03006 0.4016 12.3656
59 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0001214 0.47198 12.9032
60 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 0.02865 0.40762 12.9032
61 4FFG 0U8 0.01573 0.42169 14.5161
62 5L2Z 70C 0.001088 0.44271 15.5172
63 2EC9 24X 0.0007073 0.42943 17.3333
64 3VY6 BGC BGC 0.02017 0.40852 17.7305
65 1SQA UI1 0.0004412 0.45801 35.2941
66 2P8O BVA 0.0007273 0.45477 35.2941
67 1GJC 130 0.0007191 0.40811 35.2941
Pocket No.: 2; Query (leader) PDB : 3P8N; Ligand: L4T; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 3p8n.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TLG GAL 0.0335 0.40395 None
2 1SL3 170 0.001761 0.43575 2.15054
3 4DSU BZI 0.01972 0.40667 8.06452
4 1U6R IOM 0.01838 0.41615 23.5294
5 4YLU R30 0.005256 0.40708 35.2941
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