Structure of PDB 4bdz Chain A Binding Site BS06

Receptor Information
>4bdz 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 ID19C
InChIInChI=1S/C15H10ClFNO3/c16-10-5-8(1-3-11(10)17)6-18-7-9-2-4-12(19)14(20)13(9)15(18)21/h1-5,7,19-20H,6H2
InChIKeyRQCBFFCDRRWWOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2CN(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
OpenEye OEToolkits 1.7.6c1cc(c(cc1CN2Cc3ccc(c(c3C2=O)O)O)Cl)F
FormulaC15 H11 Cl F N O3
Name2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6,7-bis(oxidanyl)isoindol-1-one
ChEMBL
DrugBank
ZINC
PDB chain4bdz Chain A Residue 1382 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bdz Activities, Crystal Structures and Molecular Dynamics of Dihydro-1H-Isoindole Derivatives, Inhibitors of HIV-1 Integrase.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		D185 P214 E221
Binding residue
(residue number reindexed from 1)		D178 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:4bdz, PDBe:4bdz, PDBj:4bdz
PDBsum4bdz
PubMed23075516
UniProtP14350|POL_FOAMV Pro-Pol polyprotein (Gene Name=pol)

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