Structure of PDB 2pwr Chain B Binding Site BS01

Receptor Information

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

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: G4G
• InChI: InChI=1S/C32H33N5O6S2/c33-31(38)25-11-15-27(16-12-25)44(40,41)36(21-23-7-3-1-4-8-23)29-19-35-20-30(29)37(22-24-9-5-2-6-10-24)45(42,43)28-17-13-26(14-18-28)32(34)39/h1-18,29-30,35H,19-22H2,(H2,33,38)(H2,34,39)/t29-,30-/m0/s1
• InChIKey: SSQKDDJMCKLBOH-KYJUHHDHSA-N
• SMILES:
  CACTVS 3.341: NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[C@H]3CNC[C@@H]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
  CACTVS 3.341: NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccccc2)[CH]3CNC[CH]3N(Cc4ccccc4)[S](=O)(=O)c5ccc(cc5)C(N)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N
  ACDLabs 10.04: O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccccc4)c5ccc(C(=O)N)cc5
• Formula: C32 H33 N5 O6 S2
• Name: 4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE
• ChEMBL: CHEMBL1188505
• ZINC: ZINC000024903340
• PDB chain: 2pwr Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2pwr Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): L23 D25 A28 D29 D30 G48 G49 I50 P81 I84
• Binding residue (residue number reindexed from 1): L23 D25 A28 D29 D30 G48 G49 I50 P81 I84
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.26uM
  PDBbind-CN: -logKd/Ki=6.59,Ki=0.26uM

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:2pwr, PDBe:2pwr, PDBj:2pwr
• PDBsum: 2pwr
• PubMed: 18348517
• UniProt: P03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)