Receptor
PDB id Resolution Class Description Source Keywords
2rkg 1.8 Å EC: 3.4.23.16 HIV-1 PR RESISTANT MUTANT + LPV HUMAN IMMUNODEFICIENCY VIRUS 1 RESISTENCE INSERTION HYDROLASE
Ref.: NINETY-NINE IS NOT ENOUGH: MOLECULAR CHARACTERIZATI INHIBITOR-RESISTANT HUMAN IMMUNODEFICIENCY VIRUS TY PROTEASE MUTANTS WITH INSERTIONS IN THE FLAP REGION J.VIROL. V. 82 5869 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AB1 B:501;
Valid;
none;
Ki = 8.2 nM
628.801 C37 H48 N4 O5 Cc1cc...
GOL A:1002;
B:1001;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M8X 2.05 Å EC: 3.4.23.16 GS-8374, A NOVEL PHOSPHONATE-CONTAINING INHIBITOR OF HIV-1 P EFFECTIVELY INHIBITS HIV PR MUTANTS WITH AMINO ACID INSERTI HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE ASPARTIC PROTEASE GS8374 HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: GS-8374, A PROTOTYPE PHOSPHONATE-CONTAINING INHIBIT HIV-1 PROTEASE, EFFECTIVELY INHIBITS PROTEASE MUTAN AMINO ACID INSERTIONS. J.VIROL. V. 88 3586 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
2 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
3 4M8Y Ki = 0.11 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
4 2RKF Ki = 0.83 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
2 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4M8X Ki = 0.063 nM KGQ C33 H49 N2 O12 P S CCOP(=O)(C....
2 2RKG Ki = 8.2 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AB1; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 AB1 1 1
2 MU0 0.591667 0.818182
3 OR1 0.516129 0.706667
4 R36 0.508621 0.704225
5 R37 0.495726 0.704225
6 0DO 0.42963 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: AB1; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M8X; Ligand: KGQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4m8x.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4M8X; Ligand: KGQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4m8x.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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