Structure of PDB 8fnq Chain A Binding Site BS04

Receptor Information
>8fnq Chain A (length=261) Species: 9606,11698 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLDGIDKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAM
HGQVDCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYF
LLKLAGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQKFAIPYNPQSKGV
IESMNKELKKIIGQVRDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERI
VDIIATDIQTKELQKQITKIQNFRVYYRKGPAKLLWKGEGAVVIQDNSDI
KVVPRRKAKII
Ligand information
Ligand IDOZ1
InChIInChI=1S/C22H24F2N4O4/c23-15-7-6-14(17(24)10-15)12-27-21(30)18-19(25)16-9-13(5-3-1-2-4-8-29)11-26-20(16)28(32)22(18)31/h6-7,9-11,29,32H,1-5,8,12,25H2,(H,27,30)
InChIKeyYZHRHLDMVJVVOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCCO)cc13
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C2=C(c3cc(cnc3N(C2=O)O)CCCCCCO)N
ACDLabs 12.01c3cc(CNC(=O)C2=C(N)c1cc(CCCCCCO)cnc1N(C2=O)O)c(F)cc3F
FormulaC22 H24 F2 N4 O4
Name4-amino-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-6-(6-hydroxyhexyl)-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxamide
ChEMBLCHEMBL5287175
DrugBank
ZINC
PDB chain8fnq Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fnq Mechanisms of HIV-1 integrase resistance to dolutegravir and potent inhibition of drug-resistant variants.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D64 D116 N117 Y143 P145 Q146 E152
Binding residue
(residue number reindexed from 1)		D64 D116 N117 Y143 P145 Q146 E152
Annotation score1
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
GO:0008270 zinc ion binding
Biological Process
GO:0015074 DNA integration

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8fnq, PDBe:8fnq, PDBj:8fnq
PDBsum8fnq
PubMed37478179
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol);
P42166

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