Structure of PDB 2psv Chain B Binding Site BS01

Receptor Information

>2psv Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: MUV
• InChI: InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
• InChIKey: IKOPFHKAECNGQI-VQTJNVASSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O
  OpenEye OEToolkits 1.5.0: CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3ccco3)O
  CACTVS 3.341: CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3occc3
  CACTVS 3.341: CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3occc3
  ACDLabs 10.04: O=S(=O)(N(CC1CC1)CC(O)C(NC(=O)CCC(=O)NC)Cc2ccccc2)c3occc3
• Formula: C23 H31 N3 O6 S
• Name: N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE
• ChEMBL: CHEMBL456929
• DrugBank: DB08223
• ZINC: ZINC000016052394
• PDB chain: 2psv Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2psv Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D25 G27 A28 I50 P81 V82
• Binding residue (residue number reindexed from 1): D25 G27 A28 I50 P81 V82
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.24,Ki=58nM

Enzymatic activity

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

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:2psv, PDBe:2psv, PDBj:2psv
• PDBsum: 2psv
• PubMed: 17539822
• UniProt: O38707