Structure of PDB 3qp0 Chain A Binding Site BS01

Receptor Information

>3qp0 Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE))

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: NI8
• InChI: InChI=1S/C22H25N3O4/c26-13-17-5-1-3-15(7-17)11-24-19-9-23-10-20(19)25(22(29)21(24)28)12-16-4-2-6-18(8-16)14-27/h1-8,19-20,23,26-27H,9-14H2/t19-,20-/m0/s1
• InChIKey: BNGHHYKOKSEZPO-PMACEKPBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1cc(cc(c1)CO)CN2C3CNCC3N(C(=O)C2=O)Cc4cccc(c4)CO
  OpenEye OEToolkits 1.7.0: c1cc(cc(c1)CO)CN2[C@H]3CNC[C@@H]3N(C(=O)C2=O)Cc4cccc(c4)CO
  CACTVS 3.370: OCc1cccc(CN2[C@H]3CNC[C@@H]3N(Cc4cccc(CO)c4)C(=O)C2=O)c1
  CACTVS 3.370: OCc1cccc(CN2[CH]3CNC[CH]3N(Cc4cccc(CO)c4)C(=O)C2=O)c1
  ACDLabs 12.01: O=C1C(=O)N(C3CNCC3N1Cc2cccc(c2)CO)Cc4cccc(c4)CO
• Formula: C22 H25 N3 O4
• Name: (4aS,7aS)-1,4-bis[3-(hydroxymethyl)benzyl]hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
• ZINC: ZINC000098209227
• PDB chain: 3qp0 Chain B Residue 102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qp0 Novel inhibitors for HIV-1 protease
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): D25 G27 D29 D30
• Binding residue (residue number reindexed from 1): D25 G27 D29 D30
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D25 T26 G27
• Catalytic site (residue number reindexed from 1): D25 T26 G27
• 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:3qp0, PDBe:3qp0, PDBj:3qp0
• PDBsum: 3qp0
• UniProt: P03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)