Receptor
PDB id Resolution Class Description Source Keywords
6mkl 1.7 Å EC: 3.-.-.- X-RAY CRYSTAL STRUCTURE OF DARUNAVIR-RESISTANT-P51 HIV-1 PRO COMPLEX WITH GRL-142 HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE-INHIBITOR COMPLEX DARUNAVIR-RESISTANCE P51 GRL-1PEPTIDIC HYDROLASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURE-FUNCTION ANALYSIS OF DARUNAVIR-RESISTANT-PROTEASE IN COMPLEX WITH GRL-142. TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7OA A:400;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 submit data
706.82 C33 H40 F2 N4 O7 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6OGQ 1.41 Å EC: 3.-.-.- X-RAY CRYSTAL STRUCTURE OF DARUNAVIR-RESISTANT HIV-1 PROTEAS COMPLEX WITH GRL-003 HUMAN IMMUNODEFICIENCY VIRUS 1 INHIBITOR VIRAL PROTEIN VIRAL PROTEIN-INHIBITOR COMPLEX
Ref.: SINGLE ATOM CHANGES IN NEWLY SYNTHESIZED HIV PROTEA INHIBITORS REVEAL STRUCTURAL BASIS FOR EXTREME AFFI HIGH GENETIC BARRIER, AND ADAPTATION TO THE HIV PRO PLASTICITY. SCI REP V. 10 10664 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 6MKL - 7OA C33 H40 F2 N4 O7 S2 CC(C)CN(C[....
2 4NPT - 017 C27 H37 N3 O7 S CC(C)C[N@@....
3 6OGQ ic50 = 26 nM JDV C33 H41 F N4 O7 S2 CC(C)CN(C[....
4 6OGT ic50 = 31 nM JDY C33 H41 F N4 O7 S2 CC(C)CN(C[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 6MKL - 7OA C33 H40 F2 N4 O7 S2 CC(C)CN(C[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6MKL - 7OA C33 H40 F2 N4 O7 S2 CC(C)CN(C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7OA; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 7OA 1 1
2 JDV 0.88 1
3 JDY 0.875 1
4 7O7 0.857143 0.956989
5 G6R 0.729323 0.946809
6 GR5 0.724638 0.978495
7 GR8 0.724638 0.978495
8 MJD 0.693431 0.946809
9 NJY 0.605442 0.946809
10 NKA 0.6 0.946809
11 Q1D 0.577778 0.824742
12 8FM 0.554745 0.842105
13 74T 0.537975 0.887755
14 FQ1 0.5 0.864583
15 B4R 0.410959 0.806122
16 FQ4 0.405405 0.864583
Similar Ligands (3D)
Ligand no: 1; Ligand: 7OA; 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 : 6OGQ; Ligand: JDV; 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: 6ogq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6OGQ; Ligand: JDV; 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: 6ogq.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback