Structure of PDB 4py4 Chain B Binding Site BS01

Receptor Information
>4py4 Chain B (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKK
KTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAYGKGTYFAVNAN
YSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPLYDTVTD
NVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDXL2
InChIInChI=1S/C18H19FN4OS/c1-10(23(2)3)11-4-6-13(7-5-11)21-18-22-16-14(17(20)24)8-12(19)9-15(16)25-18/h4-10H,1-3H3,(H2,20,24)(H,21,22)/t10-/m1/s1
InChIKeyZZNKSJOSXHEVOQ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc(F)cc2sc(nc12)Nc3ccc(cc3)C(N(C)C)C)N
CACTVS 3.385C[C@@H](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C
CACTVS 3.385C[CH](N(C)C)c1ccc(Nc2sc3cc(F)cc(C(N)=O)c3n2)cc1
OpenEye OEToolkits 1.7.6C[C@H](c1ccc(cc1)Nc2nc3c(cc(cc3s2)F)C(=O)N)N(C)C
FormulaC18 H19 F N4 O S
Name2-({4-[(1R)-1-(dimethylamino)ethyl]phenyl}amino)-6-fluoro-1,3-benzothiazole-4-carboxamide
ChEMBL
DrugBank
ZINCZINC000230570438
PDB chain4py4 Chain B Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4py4 Palladium-catalyzed N-arylation of 2-aminobenzothiazole-4-carboxylates/carboxamides: facile synthesis of PARP14 inhibitors
Resolution2.76 Å
Binding residue
(original residue number in PDB)		H1682 G1683 D1685 Y1701 Y1714 S1722 Y1727
Binding residue
(residue number reindexed from 1)		H68 G69 D71 Y87 Y94 S102 Y107
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.77,IC50=1.69uM
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4py4, PDBe:4py4, PDBj:4py4
PDBsum4py4
PubMed
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

[Back to BioLiP]