Structure of PDB 3psu Chain A Binding Site BS01

Receptor Information

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

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: LJG
• InChI: InChI=1S/C24H39N5O4S2/c1-19(2)17-28(34(30,31)23-9-5-21(25)6-10-23)15-13-27-14-16-29(18-20(3)4)35(32,33)24-11-7-22(26)8-12-24/h5-12,19-20,27H,13-18,25-26H2,1-4H3
• InChIKey: BMXYVKCLBAGXOY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(cc1)N)S(=O)(=O)c2ccc(cc2)N
  CACTVS 3.341: CC(C)CN(CCNCCN(CC(C)C)[S](=O)(=O)c1ccc(N)cc1)[S](=O)(=O)c2ccc(N)cc2
  ACDLabs 10.04: O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CCNCCN(CC(C)C)S(=O)(=O)c2ccc(N)cc2
• Formula: C24 H39 N5 O4 S2
• Name: N,N'-(iminodiethane-2,1-diyl)bis[4-amino-N-(2-methylpropyl)benzenesulfonamide]
• ChEMBL: CHEMBL490184
• ZINC: ZINC000040421642
• PDB chain: 3psu Chain A Residue 100

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3psu Multiple binding modes of a symmetric inhibitor in HIV-1 protease
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): D25 G27 A28 I47 G49
• Binding residue (residue number reindexed from 1): D25 G27 A28 I47 G49
• 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:3psu, PDBe:3psu, PDBj:3psu
• PDBsum: 3psu
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)