Structure of PDB 6oxu Chain A Binding Site BS01

Receptor Information
>6oxu 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 IDNE7
InChIInChI=1S/C30H42N2O8S/c1-4-20(2)17-32(41(36,37)24-12-10-23(11-13-24)21(3)33)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-19-39-29-25(28)14-15-38-29/h5-13,20-21,25-29,33-34H,4,14-19H2,1-3H3,(H,31,35)/t20-,21+,25-,26-,27+,28-,29+/m0/s1
InChIKeySPEKXEILCYOTSL-COKGOQGVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@@H](C)O
OpenEye OEToolkits 2.0.7CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
ACDLabs 12.01C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(C)O)(=O)=O)O
OpenEye OEToolkits 2.0.7CC[C@H](C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@@H](C)O
CACTVS 3.385CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O
FormulaC30 H42 N2 O8 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL4456326
DrugBank
ZINC
PDB chain6oxu 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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PDB6oxu HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
Resolution1.861 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50 V82
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.02,Ki=0.095nM
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:6oxu, PDBe:6oxu, PDBj:6oxu
PDBsum6oxu
PubMed31386368
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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