Structure of PDB 6eb1 Chain A Binding Site BS01

Receptor Information

>6eb1 Chain A (length=135) Species: 11676 (Human immunodeficiency virus 1)

CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGISMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNHKRYSAGERIVDIIATD

Ligand information

• Ligand ID: J3M
• InChI: InChI=1S/C30H29NO4/c1-30(2,3)35-28(29(32)33)25-22-13-7-8-14-23(22)26(19-10-5-4-6-11-19)31-27(25)21-15-16-24-20(18-21)12-9-17-34-24/h4-8,10-11,13-16,18,28H,9,12,17H2,1-3H3,(H,32,33)/t28-/m0/s1
• InChIKey: GRBTZWPTEUUFTN-NDEPHWFRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)(C)OC(c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O
  OpenEye OEToolkits 2.0.6: CC(C)(C)O[C@@H](c1c2ccccc2c(nc1c3ccc4c(c3)CCCO4)c5ccccc5)C(=O)O
  CACTVS 3.385: CC(C)(C)O[CH](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
  CACTVS 3.385: CC(C)(C)O[C@H](C(O)=O)c1c2ccccc2c(nc1c3ccc4OCCCc4c3)c5ccccc5
  ACDLabs 12.01: c2(c(nc(c1ccccc1)c3ccccc23)c4ccc5c(c4)CCCO5)C(OC(C)(C)C)C(O)=O
• Formula: C30 H29 N O4
• Name: (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-phenylisoquinolin-4-yl]acetic acid
• PDB chain: 6eb1 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6eb1 An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Q95 L102 T124 T125 A129 W132
• Binding residue (residue number reindexed from 1): Q40 L47 T69 T70 A74 W77
• Annotation score: 1
• Binding affinity: MOAD: ic50=4.65uM
  PDBbind-CN: -logKd/Ki=5.33,IC50=4.65uM
  BindingDB: IC50=4650nM

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:6eb1, PDBe:6eb1, PDBj:6eb1
• PDBsum: 6eb1
• PubMed: 30783506
• UniProt: F2WR52