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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 3 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 2 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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 L4T 1 1
2 L5T 0.755102 0.940476
3 FH4 0.418079 0.732673
4 FH1 0.414773 0.732673
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P8N; Ligand: L4T; Similar sites found with APoc: 101
This union binding pocket(no: 1) in the query (biounit: 3p8n.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 3BIB PSF None
3 1UO5 PIH None
4 5JVB 2PO None
5 1PTR PRB None
6 3QPB URA 1.07527
7 1TL2 NDG 1.07527
8 5O2J 2PO 1.6129
9 3HAV ATP 1.6129
10 2HYR BGC GLC 1.63934
11 2GUC MAN 1.63934
12 2HYQ MAN MAN 1.63934
13 2XYA 7L4 1.64835
14 1S8G DAO 1.65289
15 1EB1 ZAL PRO MMO 2.15054
16 1A2C 34H LEU PRJ OAR 2.15054
17 3F5A SIA GAL NAG 2.15054
18 3VXE DPN PRO ARG 2.15054
19 4AX9 N5N 2.15054
20 2ANM CDO 2.15054
21 1SL3 170 2.15054
22 1TMT DPN PRO ARG 2.15054
23 1HPG BOC ALA ALA PRO GLU 2.68817
24 5LQ8 GB 2.68817
25 1OSS BEN 3.22581
26 1I0B PEL 3.22581
27 5A1S FLC 3.22581
28 4U8P UDP 3.22581
29 3BY8 MLT 3.52113
30 5F1V 3VN 3.76344
31 1PQ7 ARG 3.76344
32 1R55 097 3.76344
33 1H5S TMP 3.76344
34 1H5R THM 3.76344
35 3E3U NVC 3.76344
36 2OVD DAO 3.84615
37 5FAH 5VT 4.30108
38 2OUA AES 4.30108
39 5ZFI 9C9 4.30108
40 2OQ5 BEN 4.30108
41 4NFE BEN 4.30108
42 5CPZ SIA SIA GAL NGA GAL 4.30108
43 5LX9 OLB 4.30108
44 1T32 OHH 4.83871
45 6B74 BEN 4.83871
46 5NB7 8NQ 4.83871
47 1PCA VAL 4.83871
48 1IAU ACE ILE GLU PRO ASJ 4.83871
49 1RTF BEN 4.83871
50 3BLI PYR 4.83871
51 2PKA BEN 5.26316
52 3N7O N7O 5.37634
53 3B6R CRN 5.37634
54 2G36 TRP 5.37634
55 4YOI 4F4 5.37634
56 6EV2 BGC 5.37634
57 1SJD NPG 5.37634
58 4DD8 BAT 5.37634
59 3QWI NAP 5.37634
60 3QWI CUE 5.37634
61 4D8N 0HM 5.8296
62 1QSC ACE TYR PRO ILE GLN GLU THR 5.91398
63 1NC2 DOE 5.91398
64 2B7D C1B 5.92105
65 5C2N NAG 6.25
66 3GVL SLB SIA 6.45161
67 1WHT BZS 6.45161
68 5WB6 9ZM 6.98925
69 5Q0F 9FA 6.98925
70 2AIQ BEN 6.98925
71 4CT7 TRP 6.98925
72 1XUJ BOZ 7.52688
73 5GVR LMR 7.52688
74 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 7.52688
75 1UTJ ABN 7.52688
76 1A0J BEN 7.52688
77 4SGA ACE PRO ALA PRO PHE 8.28729
78 5A8Y VBM 8.60215
79 3B6C SDN 8.60215
80 2QIE 8CS 8.78378
81 2BDG PBZ 9.13978
82 1JA9 NDP 9.13978
83 1O5E 132 9.67742
84 4GK9 MAN BMA MAN MAN MAN 10.2151
85 1ZEI CRS 11.3208
86 5JWI ARG GLU 11.828
87 2B6N ALA PRO THR 12.2302
88 3WOL VAL TYR 12.3656
89 4ONT SIA GAL BGC 12.3656
90 3MMG GLU THR VAL ARG PHE GLN SER ASP 12.9032
91 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 12.9032
92 4FFG 0U8 14.5161
93 5L2Z 70C 15.5172
94 4GYS MLI 16.129
95 2EC9 24X 17.3333
96 3VY6 BGC BGC 17.7305
97 1SQA UI1 35.2941
98 1GJC 130 35.2941
99 3WW2 SF9 35.2941
100 4YLU R30 35.2941
101 2P8O BVA 35.2941
Pocket No.: 2; Query (leader) PDB : 3P8N; Ligand: L4T; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 3p8n.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1TLG GAL None
2 1D9I 00P 2.15054
3 4O97 NTX 2.15054
4 1T0S BML 2.68817
5 2GU8 796 2.68817
6 1DKU AP2 3.22581
7 5M90 JIF 5.37634
8 5D63 FUC GLA GLA 5.37634
9 1ONI BEZ 5.7971
10 2E9L PLM 6.45161
11 2ANY BAM 6.98925
12 2H9E DTY ILE ARG LEU LPD 7.14286
13 1NU4 MLA 7.2165
14 5NN0 92H 8.60215
15 1YGC 905 15.873
16 1U6R IOM 23.5294
17 1COY AND 23.5294
18 1COY FAD 23.5294
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