Structure of PDB 3oyd Chain A Binding Site BS06

Receptor Information
>3oyd 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 IDZZV
InChIInChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
InChIKeyRJWBOLLTMJMYNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@@](c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
CACTVS 3.370CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F)cc4)C)C
OpenEye OEToolkits 1.7.0CN(c1c2cccnc2c(c3c1CN(C3=O)Cc4ccc(cc4)F)O)S(=O)(=O)C
FormulaC20 H18 F N3 O4 S
NameN-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
ChEMBLCHEMBL513189
DrugBank
ZINCZINC000035078403
PDB chain3oyd Chain A Residue 398 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oyd Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		D128 D185 Y212 P214 E221
Binding residue
(residue number reindexed from 1)		D121 D178 Y205 P207 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:3oyd, PDBe:3oyd, PDBj:3oyd
PDBsum3oyd
PubMed21030679
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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