Structure of PDB 4r5w Chain A Binding Site BS01

Receptor Information
>4r5w Chain A (length=351) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAY
SILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQA
KAEMLDNLLDIEVAYSLLRGGSSSKDPIDVNYEKLKTDIKVVDRDSEEAE
IIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWH
GSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQ
GDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANI
SLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTA
H
Ligand information
Ligand IDXAV
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyKLGQSVMIPOVQAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F
CACTVS 3.352Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
FormulaC14 H11 F3 N2 O S
Name2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
ChEMBLCHEMBL1086580
DrugBank
ZINCZINC000013467799
PDB chain4r5w Chain A Residue 1106 [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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PDB4r5w Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
Resolution2.84 Å
Binding residue
(original residue number in PDB)		D766 N767 H862 G863 Y896 F897 K903 S904 Y907
Binding residue
(residue number reindexed from 1)		D106 N107 H200 G201 Y234 F235 K241 S242 Y245
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.13,IC50=74.1nM
BindingDB: IC50=120nM,Kd=620nM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S242 Y245 E326
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:4r5w, PDBe:4r5w, PDBj:4r5w
PDBsum4r5w
PubMed28001384
UniProtP09874|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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