Structure of PDB 2whh Chain A Binding Site BS01

Receptor Information

>2whh Chain A (length=198) Species: 11676 (Human immunodeficiency virus 1)

PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNFP
QVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIG
GFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: PPN
• InChI: InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: GTVVZTAFGPQSPC-QMMMGPOBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C[C@@H](C(=O)O)N)[N+](=O)[O-]
  CACTVS 3.341: N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1CC(C(=O)O)N)[N+](=O)[O-]
  CACTVS 3.341: N[CH](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O
  ACDLabs 10.04: [O-][N+](=O)c1ccc(cc1)CC(N)C(=O)O
• Formula: C9 H10 N2 O4
• Name: PARA-NITROPHENYLALANINE
• ZINC: ZINC000000043864
• PDB chain: 2whh Chain A Residue 2201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2whh Catalytic Water Co-Existing with a Product Peptide in the Active Site of HIV-1 Protease Revealed by X- Ray Structure Analysis.
• Resolution: 1.69 Å
• Binding residue (original residue number in PDB): R8 D25 P81 V82 G1027
• Binding residue (residue number reindexed from 1): R8 D25 P81 V82 G126
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D1025 T1026 G1027
• Catalytic site (residue number reindexed from 1): D124 T125 G126
• 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:2whh, PDBe:2whh, PDBj:2whh
• PDBsum: 2whh
• PubMed: 19924250
• UniProt: P04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)