Structure of PDB 2whh Chain A Binding Site BS04

Receptor Information

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

PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNFP
QVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIG
GFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Ligand information

• Ligand ID: GLU
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
• InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(N)CCC(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)C(C(=O)O)N
  OpenEye OEToolkits 1.7.0: C(CC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[C@@H](CCC(O)=O)C(O)=O
  CACTVS 3.370: N[CH](CCC(O)=O)C(O)=O
• Formula: C5 H9 N O4
• Name: GLUTAMIC ACID
• ChEMBL: CHEMBL575060
• DrugBank: DB00142
• ZINC: ZINC000001482113
• PDB chain: 2whh Chain A Residue 2302

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): A28 D29 D30 G48
• Binding residue (residue number reindexed from 1): A28 D29 D30 G48
• 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)