Structure of PDB 4i8z Chain A Binding Site BS01

Receptor Information

>4i8z Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: G08
• InChI: InChI=1S/C28H37N3O8S/c1-18(2)15-31(40(35,36)21-10-8-20(9-11-21)26(29)33)16-24(32)23(14-19-6-4-3-5-7-19)30-28(34)39-25-17-38-27-22(25)12-13-37-27/h3-11,18,22-25,27,32H,12-17H2,1-2H3,(H2,29,33)(H,30,34)/t22-,23-,24+,25-,27+/m0/s1
• InChIKey: VYMACSGLMLFUSD-GAYSTUHSSA-N
• SMILES:
  CACTVS 3.370: CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)C(N)=O
  CACTVS 3.370: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)C(N)=O
  OpenEye OEToolkits 1.7.6: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)N
  OpenEye OEToolkits 1.7.6: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(=O)N
  ACDLabs 12.01: O=C(N)c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
• Formula: C28 H37 N3 O8 S
• Name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
• ChEMBL: CHEMBL5271223
• ZINC: ZINC000098208915
• PDB chain: 4i8z Chain A Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4i8z P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D30 I47 G48 P81 V82 I84
• Binding residue (residue number reindexed from 1): D25 G27 A28 D30 I47 G48 P81 V82 I84
• Annotation score: 1
• Binding affinity: MOAD: Ki=8.9pM
  PDBbind-CN: -logKd/Ki=11.05,Ki=8.9pM

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:4i8z, PDBe:4i8z, PDBj:4i8z
• PDBsum: 4i8z
• PubMed: 23877703
• UniProt: P0C6F2|POL_HV1LW Gag-Pol polyprotein (Gene Name=gag-pol)