Structure of PDB 5oi5 Chain A Binding Site BS01

Receptor Information

>5oi5 Chain A (length=131) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQMNKELKKIIGQVRDQAEHL
KTAVQMAVFIHNKKRKYSAGERIVDIIATDI

Ligand information

• Ligand ID: 9VK
• InChI: InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
• InChIKey: YOZFKGIRMQRLJD-FQEVSTJZSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C
  OpenEye OEToolkits 2.0.6: Cc1c(c(c(s1)c2ccccn2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C
  CACTVS 3.385: Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O
  CACTVS 3.385: Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
• Formula: C24 H31 N O3 S
• Name: (2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
• PDB chain: 5oi5 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5oi5 Structure-function analyses unravel distinct effects of allosteric inhibitors of HIV-1 integrase on viral maturation and integration.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): A169 E170 H171 T174
• Binding residue (residue number reindexed from 1): A97 E98 H99 T102
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.19uM

Enzymatic activity

• 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:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:5oi5, PDBe:5oi5, PDBj:5oi5
• PDBsum: 5oi5
• PubMed: 29507092
• UniProt: P03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)