Structure of PDB 4tsx Chain A Binding Site BS01

Receptor Information

>4tsx Chain A (length=145) Species: 11676 (Human immunodeficiency virus 1)

DCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKL
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPESMNKELKKIIG
QVRDQAETLKTAVQMAVFIHNKKRKGGGGYSAGERIVDIIATDIQ

Ligand information

• Ligand ID: LF0
• InChI: InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)/t23-/m0/s1
• InChIKey: ZFERZAMPQIXCPM-QHCPKHFHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)C(C(=O)O)OC(C)(C)C
  OpenEye OEToolkits 1.7.6: Cc1c(c(c2ccccc2n1)c3ccc4c(c3)CCCO4)[C@@H](C(=O)O)OC(C)(C)C
  ACDLabs 12.01: O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3ccc2OCCCc2c3)C
  CACTVS 3.370: Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
  CACTVS 3.370: Cc1nc2ccccc2c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
• Formula: C25 H27 N O4
• Name: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
• ChEMBL: CHEMBL3287908
• ZINC: ZINC000095921378
• PDB chain: 4tsx Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tsx The mechanism of H171T resistance reveals the importance of N -protonated His171 for the binding of allosteric inhibitor BI-D to HIV-1 integrase.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): Q95 L102 T124 T125 A128 A129 W132
• Binding residue (residue number reindexed from 1): Q41 L48 T70 T71 A74 A75 W78
• Annotation score: 1
• Binding affinity: MOAD: Kd=10.3uM
  PDBbind-CN: -logKd/Ki=4.99,Kd=10.3uM

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:4tsx, PDBe:4tsx, PDBj:4tsx
• PDBsum: 4tsx
• PubMed: 25421939
• UniProt: F2WR39