Structure of PDB 5hot Chain A Binding Site BS01

Receptor Information

>5hot Chain A (length=209) Species: 11676 (Human immunodeficiency virus 1)

CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFQSQGVIESMNKELKKI
IGQVRDQAEHLKTAVQMAVFIHNHKRKYSAGERIVDIIATDIQTKELQKQ
ITKIQNFRVYYRDSRDPVWKGPAKLLWKGEGAVVIQDNSDIKVVPRRKAK
IIRDYGKQM

Ligand information

• Ligand ID: 2SQ
• InChI: InChI=1S/C26H28FNO5/c1-14-15-11-8-12-32-22(15)19(27)13-18(14)20-16-9-6-7-10-17(16)24(29)28(5)21(20)23(25(30)31)33-26(2,3)4/h6-7,9-10,13,23H,8,11-12H2,1-5H3,(H,30,31)/t23-/m0/s1
• InChIKey: LDALHHGVIZRJPA-QHCPKHFHSA-N
• SMILES:
  CACTVS 3.385: CN1C(=O)c2ccccc2C(=C1[CH](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
  CACTVS 3.385: CN1C(=O)c2ccccc2C(=C1[C@H](OC(C)(C)C)C(O)=O)c3cc(F)c4OCCCc4c3C
  ACDLabs 12.01: O=C(O)C(OC(C)(C)C)C=4N(C(=O)c1ccccc1C=4c3cc(F)c2OCCCc2c3C)C
  OpenEye OEToolkits 1.7.6: Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)C(C(=O)O)OC(C)(C)C
  OpenEye OEToolkits 1.7.6: Cc1c(cc(c2c1CCCO2)F)C3=C(N(C(=O)c4c3cccc4)C)[C@@H](C(=O)O)OC(C)(C)C
• Formula: C26 H28 F N O5
• Name: (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl]ethanoic acid
• ZINC: ZINC000098208262
• PDB chain: 5hot Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hot Structural Basis for Inhibitor-Induced Aggregation of HIV Integrase.
• Resolution: 4.4 Å
• Binding residue (original residue number in PDB): A169 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): A108 E109 H110 T113 M117
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding
• GO:0008270 zinc ion binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:5hot, PDBe:5hot, PDBj:5hot
• PDBsum: 5hot
• PubMed: 27935939
• UniProt: Q72498