Structure of PDB 6oxr Chain A Binding Site BS01

Receptor Information

>6oxr Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: NJA
• InChI: InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-22(10-12-23)20(3)32)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-18-38-28-24(27)13-14-37-28/h4-12,19-20,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1
• InChIKey: NNSKRYOPSCFRHX-QKULBLGOSA-N
• SMILES:
  CACTVS 3.385: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](C)O
  CACTVS 3.385: CC(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 2.0.7: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
  OpenEye OEToolkits 2.0.7: C[C@@H](c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)O
  ACDLabs 12.01: C(C(C(Cc1ccccc1)NC(OC3C2CCOC2OC3)=O)O)N(CC(C)C)S(c4ccc(cc4)C(C)O)(=O)=O
• Formula: C29 H40 N2 O8 S
• Name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
• ChEMBL: CHEMBL4470821
• PDB chain: 6oxr Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6oxr HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
• Resolution: 2.035 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 G48 I50
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 G48 I50
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=10.32,Ki=0.048nM

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

External links

• PDB: RCSB:6oxr, PDBe:6oxr, PDBj:6oxr
• PDBsum: 6oxr
• PubMed: 31386368
• UniProt: P12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)