Receptor
PDB id Resolution Class Description Source Keywords
3KEE 2.4 Å EC: 3.4.21.98 HCV NS3/NS4A COMPLEXED WITH NON-COVALENT MACROCYCLIC COMPOUND TMC435 HEPATITIS C VIRUS HCV NS3 NS4A MACROCYCLE NONCOVALENT TMC435 HYDROLASE
Ref.: INDUCED-FIT BINDING OF THE MACROCYCLIC NONCOVALENT INHIBITOR TMC435 TO ITS HCV NS3/NS4A PROTEASE TARGET ANGEW.CHEM.INT.ED.ENGL. V. 49 1652 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
30B A:500;
B:500;
C:500;
D:500;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
749.939 C38 H47 N5 O7 S2 Cc1c(...
GOL C:3968;
D:3968;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:2000;
B:2000;
C:2000;
D:2000;
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
3KEE 2.4 Å EC: 3.4.21.98 HCV NS3/NS4A COMPLEXED WITH NON-COVALENT MACROCYCLIC COMPOUND TMC435 HEPATITIS C VIRUS HCV NS3 NS4A MACROCYCLE NONCOVALENT TMC435 HYDROLASE
Ref.: INDUCED-FIT BINDING OF THE MACROCYCLIC NONCOVALENT INHIBITOR TMC435 TO ITS HCV NS3/NS4A PROTEASE TARGET ANGEW.CHEM.INT.ED.ENGL. V. 49 1652 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3KEE - 30B C38 H47 N5 O7 S2 Cc1c(ccc2c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 2XCF - BBQ C32 H44 B N4 O9 B12([C@H](....
2 3KEE - 30B C38 H47 N5 O7 S2 Cc1c(ccc2c....
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: 30B; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 30B 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KEE; Ligand: 30B; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 3kee.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BIB PSF 0.01105 0.42174 None
2 1OSS BEN 0.006799 0.43131 3.15789
3 1O5E 132 0.0005579 0.46368 3.50877
4 1PQ7 ARG 0.0009691 0.44789 3.68421
5 2OUA AES 0.0005187 0.47898 3.7234
6 5FAH 5VT 0.0001914 0.46489 4.21053
7 4NFE BEN 0.01122 0.42381 4.21053
8 2OQ5 BEN 0.01106 0.42277 4.21053
9 1SL3 170 0.004384 0.41094 4.21053
10 2DUR MAN MAN 0.02639 0.40261 4.34783
11 1IAU ACE ILE GLU PRO ASJ 0.0005897 0.45763 4.73684
12 4D8N 0HM 0.0003672 0.45292 4.73684
13 4IN9 SER TRP PHE PRO 0.02744 0.40002 4.81928
14 2PKA BEN 0.01261 0.42063 5.26316
15 4FFG 0U8 0.02707 0.41102 5.26316
16 4YOI 4F4 0.004787 0.40916 5.26316
17 2VDF OCT 0.02411 0.40174 5.26316
18 3AJ4 SEP 0.01561 0.40445 5.35714
19 1ELE 0QN 0.0001793 0.44337 5.78947
20 5C2N NAG 0.02834 0.40199 6.25
21 1TMT DPN PRO ARG 0.001868 0.41787 7.72201
22 3VXE DPN PRO ARG 0.00362 0.41087 7.72201
23 1EB1 ZAL PRO MMO 0.0001518 0.41093 7.7821
24 2B6N ALA PRO THR 0.008937 0.414 7.89474
25 1HPG BOC ALA ALA PRO GLU 0.0003315 0.47963 8.02139
26 4SGA ACE PRO ALA PRO PHE 0.0008297 0.45573 8.28729
27 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0002112 0.47486 8.42105
28 5GVR LMR 0.01298 0.4301 8.42105
29 4CT7 TRP 0.01777 0.41117 8.42105
30 5GQX GLC GLC GLC 0.02594 0.41574 8.94737
31 2V8L GLC GLC GLC GLC GLC GLC GLC 0.03715 0.40724 9.43396
32 3N7O N7O 0.000006424 0.48399 9.47368
33 5JWI ARG GLU 0.002657 0.42407 11.0526
34 5A8Y VBM 0.0009243 0.44004 11.5789
35 3WOL VAL TYR 0.0008805 0.40663 11.5789
36 5Q0F 9FA 0.00007838 0.45083 12.1053
37 5WB6 9ZM 0.00005532 0.44208 12.1053
38 1T32 OHH 0.00009875 0.49265 13.1579
39 5L2Z 70C 0.0006058 0.46519 17.2414
40 2EC9 24X 0.0002634 0.43269 18.6667
41 1SQA UI1 0.0003082 0.477 26.087
42 2P8O BVA 0.0006762 0.45031 26.087
43 4YLU R30 0.003813 0.41714 26.087
44 2Y69 CHD 0.0303 0.40243 26.087
45 1GJC 130 0.0004971 0.40062 26.087
46 4UCI ADN 0.01962 0.40783 30.4348
47 2AIQ BEN 0.005112 0.43765 34.7826
48 1QSC ACE TYR PRO ILE GLN GLU THR 0.005389 0.41423 34.7826
49 5NB7 8NQ 0.001055 0.4196 39.1304
Pocket No.: 2; Query (leader) PDB : 3KEE; Ligand: 30B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3kee.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KEE; Ligand: 30B; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 3kee.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WS5 MMA 0.01876 0.40226 2.25564
2 4ZGR NGA GAL 0.02191 0.4066 4.45344
3 1WHT BZS 0.02019 0.40781 6.31579
4 1PCA VAL 0.00865 0.4265 13.6842
5 4ONT SIA GAL BGC 0.0343 0.40172 13.9535
Pocket No.: 4; Query (leader) PDB : 3KEE; Ligand: 30B; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3kee.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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