Structure of PDB 6pu8 Chain B Binding Site BS01

Receptor Information

>6pu8 Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIKIGGQLKEALLDTGADDTIIEEMSLPGRWKPKMVGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPINIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: P3V
• InChI: InChI=1S/C27H37N3O8S/c1-18(2)15-30(39(34,35)21-10-8-20(28)9-11-21)17-27(32,33)24(14-19-6-4-3-5-7-19)29-26(31)38-23-16-37-25-22(23)12-13-36-25/h3-11,18,22-25,32-33H,12-17,28H2,1-2H3,(H,29,31)/t22-,23-,24-,25+/m0/s1
• InChIKey: SEALSZHQUGCNGX-OJJQZRKESA-N
• SMILES:
  CACTVS 3.385: CC(C)CN(CC(O)(O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
  OpenEye OEToolkits 2.0.7: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N
  OpenEye OEToolkits 2.0.7: CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N
  CACTVS 3.385: CC(C)CN(CC(O)(O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
  ACDLabs 12.01: Nc1ccc(cc1)S(=O)(=O)N(CC(C(Cc2ccccc2)NC(=O)OC3C4C(OC3)OCC4)(O)O)CC(C)C
• Formula: C27 H37 N3 O8 S
• Name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate
• PDB chain: 6pu8 Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6pu8 Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D125 G127 D129 G148 I150
• Binding residue (residue number reindexed from 1): D25 G27 D29 G48 I50
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D125 T126 G127
• Catalytic site (residue number reindexed from 1): D25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity
• GO:0042802 identical protein binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:6pu8, PDBe:6pu8, PDBj:6pu8
• PDBsum: 6pu8
• PubMed: 32478251
• UniProt: Q7SSI0