Structure of PDB 2bqv Chain A Binding Site BS01

Receptor Information

>2bqv Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: A1A
• InChI: InChI=1S/C33H40N4O6/c1-22(2)28(35-32(41)43-3)30(39)36-37(20-24-14-8-5-9-15-24)21-33(42,19-23-12-6-4-7-13-23)31(40)34-29-26-17-11-10-16-25(26)18-27(29)38/h4-17,22,27-29,38,42H,18-21H2,1-3H3,(H,34,40)(H,35,41)(H,36,39)/t27-,28+,29+,33+/m1/s1
• InChIKey: KEFISYJDRSSULW-GQPDOWDHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)[C@@H](C(=O)N[N@](Cc1ccccc1)C[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC
  ACDLabs 10.04: O=C(OC)NC(C(=O)NN(Cc1ccccc1)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C)C
  CACTVS 3.341: COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34
  CACTVS 3.341: COC(=O)N[CH](C(C)C)C(=O)NN(Cc1ccccc1)C[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)NN(Cc1ccccc1)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC
• Formula: C33 H40 N4 O6
• Name: 6-AMINO HEXANOIC ACID
• ChEMBL: CHEMBL197165
• ZINC: ZINC000016051827
• PDB chain: 2bqv Chain A Residue 1100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bqv A New Class of HIV-1 Protease Inhibitors Containing a Tertiary Alcohol in the Transition-State Mimicking Scaffold.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D30 G48 G49
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 G48 G49
• Annotation score: 1
• Binding affinity: MOAD: Ki=9nM
  PDBbind-CN: -logKd/Ki=8.05,Ki=9nM

Enzymatic activity

• Enzyme Commision number: 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:2bqv, PDBe:2bqv, PDBj:2bqv
• PDBsum: 2bqv
• PubMed: 16335934
• UniProt: O92139