Structure of PDB 4pax Chain A Binding Site BS01

Receptor Information
>4pax Chain A (length=350) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYS
ILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAK
VQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEA
KIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTAT
TTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT
Ligand information
Ligand IDNU1
InChIInChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
InChIKeyYJDAOHJWLUNFLX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=Nc2c(cccc2O)C(=O)N1
CACTVS 3.341CC1=Nc2c(O)cccc2C(=O)N1
ACDLabs 10.04O=C1c2c(N=C(N1)C)c(O)ccc2
FormulaC9 H8 N2 O2
Name8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLIN-4-ONE;
NU1025
ChEMBLCHEMBL123904
DrugBankDB02690
ZINCZINC000018145500
PDB chain4pax Chain A Residue 1 [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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PDB4pax Inhibitor and NAD+ binding to poly(ADP-ribose) polymerase as derived from crystal structures and homology modeling.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H862 G863 Y896 F897 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		H201 G202 Y235 F236 K242 S243 Y246
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,IC50=0.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S243 Y246 E327
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4pax, PDBe:4pax, PDBj:4pax
PDBsum4pax
PubMed9521710
UniProtP26446|PARP1_CHICK Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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