Structure of PDB 4ikf Chain A Binding Site BS06

Receptor Information
>4ikf Chain A (length=368) Species: 11963 (Human spumaretrovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDAELDQLLQGHYIKGYPKQYTYFLEDGKVKVSRPEGVKIIPPQSDRQKI
VLQAHNLAHTGREATLLKIANLYWWPNMRKDVVKQLGRCQQCLITNASNK
ASGPILRPDRPQKPFDKFFIDYIGPLPPSQGYLYVLVVVDGMTGFTWLYP
TKAPSTSATVKSLNVLTSIAIPKVIHSDQGAAFTSSTFAEWAKERGIHLE
FSTPYHPQSSGKVERKNSDIKRLLTKLLVGRPTKWYDLLPVVQLALNNTY
SPVLKYTPHQLLFGIDSNTPFANQDTLDLTREEELSLLQEIRTSLYHPST
PPASSRSWSPVVGQLVQERVARPASLRPRWHKPSTVLKVLNPRTVVILDH
LGNNRTVSIDNLKPTSHQ
Ligand information
Ligand IDM76
InChIInChI=1S/C17H13FN2O4/c18-11-7-5-10(6-8-11)9-19-15(21)14-12-3-1-2-4-13(12)16(22)20(24)17(14)23/h1-8,23-24H,9H2,(H,19,21)
InChIKeyKKAHXTQWSHRJRB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370ON1C(=C(C(=O)NCc2ccc(F)cc2)c3ccccc3C1=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=C(N(C2=O)O)O)C(=O)NCc3ccc(cc3)F
ACDLabs 12.01Fc1ccc(cc1)CNC(=O)C2=C(O)N(O)C(=O)c3ccccc23
FormulaC17 H13 F N2 O4
NameN-(4-fluorobenzyl)-2,3-dihydroxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
ChEMBLCHEMBL3288269
DrugBank
ZINCZINC000095920895
PDB chain4ikf Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ikf 2-Hydroxyisoquinoline-1,3(2H,4H)-diones (HIDs), novel inhibitors of HIV integrase with a high barrier to resistance.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D128 D185 P214 Q215 E221
Binding residue
(residue number reindexed from 1)		D121 D178 P207 Q208 E214
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.-.-
3.1.26.4: ribonuclease H.
3.4.23.-
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

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Molecular Function
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Biological Process
External links
PDB RCSB:4ikf, PDBe:4ikf, PDBj:4ikf
PDBsum4ikf
PubMed23517458
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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