Structure of PDB 5xsr Chain A Binding Site BS01

Receptor Information
>5xsr Chain A (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYS
ILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAK
AEMLDNLLDIEVAYSLLRGGSSSKDPIDVNYEKLKTDIKVVDRDSEEAEI
IRKYVKNTHAAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTT
NFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIG
LILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGV
DVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFK
Ligand information
Ligand ID8EC
InChIInChI=1S/C15H13FN4OS/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)
InChIKeyDAIMOGAYMHVUBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CNCC4)F
CACTVS 3.385NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CNCCc4c3
FormulaC15 H13 F N4 O S
Name6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide
ChEMBLCHEMBL4290904
DrugBank
ZINC
PDB chain5xsr Chain A Residue 401 [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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PDB5xsr Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E102 H201 G202 Y228 Y235 F236 A237 S243 Y246
Binding residue
(residue number reindexed from 1)		E102 H195 G196 Y222 Y229 F230 A231 S237 Y240
Annotation score1
Binding affinityMOAD: Kd=0.000000064M
PDBbind-CN: -logKd/Ki=7.69,Kd=20.3nM
BindingDB: Kd=2.0nM,IC50=17nM
Enzymatic activity
Catalytic site (original residue number in PDB) S243 Y246 E327
Catalytic site (residue number reindexed from 1) S237 Y240 E321
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:5xsr, PDBe:5xsr, PDBj:5xsr
PDBsum5xsr
PubMed29335205
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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