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 1256 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 1068 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 922 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: 20
This union binding pocket(no: 1) in the query (biounit: 4jmu.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5B4B LP5 0.00952 0.43602 None
2 1NHZ 486 0.01179 0.42243 None
3 4OIV XX9 0.038 0.41334 2.67857
4 1IID NHM 0.04119 0.4123 2.67857
5 3T03 3T0 0.01458 0.40871 2.67857
6 1E8C UAG API 0.01319 0.43099 3.57143
7 5DM1 5D7 0.03855 0.4139 3.57143
8 4OAR 2S0 0.02085 0.40632 3.57143
9 3ANP DAO 0.01775 0.41623 4.46429
10 3ANP DCC 0.04139 0.40073 4.46429
11 3KMZ EQO 0.009822 0.43259 5.35714
12 2X61 NGA GAL SIA 0.01929 0.41712 6.25
13 4NAT ADP 0.03386 0.44021 8.92857
14 4NAT 2W5 0.01475 0.43494 8.92857
15 4B7P 9UN 0.03494 0.42051 8.92857
16 3W54 RNB 0.01801 0.42817 12.5
17 3LN0 52B 0.03992 0.4203 12.5
18 5OCA 9QZ 0.004039 0.45122 15.1786
19 5KOR GDP 0.01128 0.42005 16.0714
20 3G9E RO7 0.04828 0.40273 46.1538
21 4COL DTP 0.01247 0.41214 50
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