Structure of PDB 3t11 Chain A Binding Site BS01

Receptor Information

>3t11 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 3T1
• InChI: InChI=1S/C26H23ClN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25-/m0/s1
• InChIKey: OSQNVTKXOKFBHH-LMKMVOKYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: COc1cc(cc(c1O)Cl)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2
  CACTVS 3.370: COc1cc(cc(Cl)c1O)[C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5
  ACDLabs 12.01: Clc1c(O)c(OC)cc(c1)C5Nc2ccccc2NC4=C5C(=O)CC(c3ccccc3)C4
  CACTVS 3.370: COc1cc(cc(Cl)c1O)[CH]2Nc3ccccc3NC4=C2C(=O)C[CH](C4)c5ccccc5
• Formula: C26 H23 Cl N2 O3
• Name: (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
• ChEMBL: CHEMBL2177558
• ZINC: ZINC000000812932
• PDB chain: 3t11 Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3t11 Dimeric inhibitor of HIV-1 protease.
• Resolution: 2.22 Å
• Binding residue (original residue number in PDB): G27 A28 I47 T80
• Binding residue (residue number reindexed from 1): G27 A28 I47 T80
• 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:3t11, PDBe:3t11, PDBj:3t11
• PDBsum: 3t11
• UniProt: P03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)