Structure of PDB 2psu Chain B Binding Site BS01

Receptor Information

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

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: MUU
• InChI: InChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
• InChIKey: XCGCXCBWFPNYSI-BJKOFHAPSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CNC(=O)CCC(=O)NC(Cc1ccccc1)C(CN(CC2CC2)S(=O)(=O)c3cccc(c3)OC)O
  CACTVS 3.341: CNC(=O)CCC(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
  CACTVS 3.341: CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC2CC2)[S](=O)(=O)c3cccc(OC)c3
  OpenEye OEToolkits 1.5.0: CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O
  ACDLabs 10.04: O=S(=O)(N(CC(O)C(NC(=O)CCC(=O)NC)Cc1ccccc1)CC2CC2)c3cccc(OC)c3
• Formula: C26 H35 N3 O6 S
• Name: N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3-METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]-N'-METHYLSUCCINAMIDE
• ChEMBL: CHEMBL515826
• ZINC: ZINC000016052393
• PDB chain: 2psu Chain A Residue 200

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2psu Design of Mutation-resistant HIV Protease Inhibitors with the Substrate Envelope Hypothesis.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): D25 A28 D30 P81 V82
• Binding residue (residue number reindexed from 1): D25 A28 D30 P81 V82
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=7.62,Ki=24nM

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:2psu, PDBe:2psu, PDBj:2psu
• PDBsum: 2psu
• PubMed: 17539822
• UniProt: O38723