Structure of PDB 5ufz Chain B Binding Site BS01

Receptor Information

>5ufz Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGMTLNF

Ligand information

• Ligand ID: 8BG
• InChI: InChI=1S/C29H39N3O7S/c1-19(2)17-32(40(35,36)22-10-8-21(30)9-11-22)29(13-14-29)26(33)24(16-20-6-4-3-5-7-20)31-28(34)39-25-18-38-27-23(25)12-15-37-27/h3-11,19,23-27,33H,12-18,30H2,1-2H3,(H,31,34)/t23-,24-,25-,26-,27+/m0/s1
• InChIKey: WFENPWNMNFDXOO-JSLVBRCRSA-N
• SMILES:
  ACDLabs 12.01: c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)Cc4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N
  CACTVS 3.385: CC(C)CN(C1(CC1)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc(N)cc5
  CACTVS 3.385: CC(C)CN(C1(CC1)[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)[S](=O)(=O)c5ccc(N)cc5
  OpenEye OEToolkits 2.0.6: CC(C)CN(C1(CC1)[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)c5ccc(cc5)N
  OpenEye OEToolkits 2.0.6: CC(C)CN(C1(CC1)C(C(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)S(=O)(=O)c5ccc(cc5)N
• Formula: C29 H39 N3 O7 S
• Name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
• PDB chain: 5ufz Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ufz Synthesis of Novel HIV-1 Protease Inhibitors via Diasteroselective Henry Reaction with Nitrocyclopropane
• Resolution: 1.649 Å
• Binding residue (original residue number in PDB): D25 G27 A28 D29 D30 G48 G49 I50
• Binding residue (residue number reindexed from 1): D25 G27 A28 D29 D30 G48 G49 I50
• 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:5ufz, PDBe:5ufz, PDBj:5ufz
• PDBsum: 5ufz
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)