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Receptor
PDB id Resolution Class Description Source Keywords
4JMU 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HIV MATRIX RESIDUES 1-111 IN COMPLEX WI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (NISOLATE) STRUCTURAL PROTEIN MATRIX HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: ENANTIOMERIC ATROPISOMERS INHIBIT HCV POLYMERASE AN MATRIX: CHARACTERIZING HINDERED BOND ROTATIONS AND SELECTIVITY. J.MED.CHEM. V. 57 1944 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1ML A:202;
Valid;
none;
ic50 = 3.4 uM
544.638 C32 H36 N2 O6 CC1CC...
SO4 A:201;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JMU 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HIV MATRIX RESIDUES 1-111 IN COMPLEX WI INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (NISOLATE) STRUCTURAL PROTEIN MATRIX HYDROLASE-HYDROLASE INHIBITOR COM
Ref.: ENANTIOMERIC ATROPISOMERS INHIBIT HCV POLYMERASE AN MATRIX: CHARACTERIZING HINDERED BOND ROTATIONS AND SELECTIVITY. J.MED.CHEM. V. 57 1944 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4JMU ic50 = 3.4 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4JMU ic50 = 3.4 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4JMU ic50 = 3.4 uM 1ML C32 H36 N2 O6 CC1CCC(CC1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1ML; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 1ML 1 1
2 1O6 0.636364 0.895833
3 1M9 0.519608 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JMU; Ligand: 1ML; Similar sites found with APoc: 42
This union binding pocket(no: 1) in the query (biounit: 4jmu.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5B4B LP5 None
2 1NHZ 486 None
3 5HVA DUP None
4 6BMS PLM 1.78571
5 5XJ8 NKO 2.67857
6 5XJ7 87O 2.67857
7 4OIV XX9 2.67857
8 1IID NHM 2.67857
9 3T03 3T0 2.67857
10 1E8C UAG API 3.57143
11 5DM1 5D7 3.57143
12 4OAR 2S0 3.57143
13 3ANP DAO 4.46429
14 5Y24 GLY MET PRO ARG GLY ALA 4.46429
15 3ANP DCC 4.46429
16 2D3M COA 4.46429
17 5LPA 71R 4.46429
18 5LPA ATP 4.46429
19 3KMZ EQO 5.35714
20 5N5U 7N8 5.35714
21 1SJD NPG 5.35714
22 2ZKJ ADP 5.35714
23 2X61 NGA GAL SIA 6.25
24 5MU6 KFK 7.14286
25 5MU6 MYA 7.14286
26 4BR5 ANP 7.14286
27 1TU3 GNP 7.59494
28 5J6A P46 8.03571
29 4NAT 2W5 8.92857
30 4NAT ADP 8.92857
31 4B7P 9UN 8.92857
32 4I6G FAD 8.92857
33 1XVB 3BR 9.82143
34 3LN0 52B 12.5
35 5OCA 9QZ 15.1786
36 5WX3 COA 15.1786
37 5KOR GDP 16.0714
38 2GKS ADP 16.0714
39 4OGQ 7PH 17.6471
40 3QKD HI0 19.6429
41 5LX9 OLB 23.2143
42 3G9E RO7 46.1538
43 4COL DTP 50
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