Structure of PDB 5xsu Chain C Binding Site BS01

Receptor Information
>5xsu Chain C (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVLSNRFYTLIPHDPPLLNNADSVQAKAEMLDNLLDIEVAYSL
LRGSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDL
EVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAP
PEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYE
LKHASHKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTS
LLYNEYIVYDIAQVNLKYLLKLKFNFKT
Ligand information
Ligand ID8E3
InChIInChI=1S/C15H13FN4O2/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)11-3-7-1-2-18-6-12(7)22-11/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)
InChIKeyBLVQSAHMDXWBNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(o3)CNCC4)F
CACTVS 3.385NC(=O)c1cc(F)cc2[nH]c(nc12)c3oc4CNCCc4c3
FormulaC15 H13 F N4 O2
Name6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
ChEMBLCHEMBL4288572
DrugBank
ZINC
PDB chain5xsu Chain C Residue 403 [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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PDB5xsu Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H201 G202 Y228 Y235 F236 A237 K242 S243 Y246 E327
Binding residue
(residue number reindexed from 1)		H181 G182 Y208 Y215 F216 A217 K222 S223 Y226 E305
Annotation score1
Binding affinityMOAD: Kd=180nM
BindingDB: Kd=1.8nM,IC50=244nM
Enzymatic activity
Catalytic site (original residue number in PDB) S243 Y246 E327
Catalytic site (residue number reindexed from 1) S223 Y226 E305
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:5xsu, PDBe:5xsu, PDBj:5xsu
PDBsum5xsu
PubMed29335205
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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