Structure of PDB 6oxq Chain A Binding Site BS01

Receptor Information
>6oxq Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDF53
InChIInChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1
InChIKeyKOYHHSRUNXTXFB-WNJKUOTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)CO
CACTVS 3.370CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(CO)cc4
OpenEye OEToolkits 1.7.0CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)CO
ACDLabs 12.01O=S(=O)(c1ccc(cc1)CO)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
CACTVS 3.370CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO)cc4
FormulaC30 H42 N2 O8 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate
ChEMBLCHEMBL4455178
DrugBank
ZINCZINC000098208861
PDB chain6oxq Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oxq HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=11.30,Ki=0.005nM
Enzymatic activity
Catalytic site (original residue number in PDB) D25 T26 G27
Catalytic site (residue number reindexed from 1) D25 T26 G27
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6oxq, PDBe:6oxq, PDBj:6oxq
PDBsum6oxq
PubMed31386368
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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