Structure of PDB 6oxt Chain A Binding Site BS01

Receptor Information

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

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: NEJ
• InChI: InChI=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
• InChIKey: SPEKXEILCYOTSL-DYJPOHNRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(C)O
  CACTVS 3.385: CC[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
  ACDLabs 12.01: C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)(CN(CC(C)CC)S(c4ccc(cc4)C(C)O)(=O)=O)O
  OpenEye OEToolkits 2.0.7: CC[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 3.385: CC[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
• Formula: C30 H42 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)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
• ChEMBL: CHEMBL4441340
• PDB chain: 6oxt Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6oxt HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
• Resolution: 1.861 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 G48 I50 V82
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 G48 I50 V82
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=9.95,Ki=0.111nM

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