Structure of PDB 6fzm Chain A Binding Site BS01

Receptor Information
>6fzm Chain A (length=190) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQ
AKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRSYAGKNAVAYGK
GTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSK
NPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRK
Ligand information
Ligand IDEE5
InChIInChI=1S/C20H16N2O3S/c1-3-4-13-7-10-16-18(12(13)2)21-17(22-19(16)23)11-26-15-8-5-14(6-9-15)20(24)25/h5-10H,11H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyRMIJZTKTCJJVSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC#Cc1ccc2C(=O)NC(=Nc2c1C)CSc3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CC#Cc1ccc2c(c1C)N=C(NC2=O)CSc3ccc(cc3)C(=O)O
FormulaC20 H16 N2 O3 S
Name4-[(8-methyl-4-oxidanylidene-7-prop-1-ynyl-3~{H}-quinazolin-2-yl)methylsulfanyl]benzoic acid
ChEMBLCHEMBL5207717
DrugBank
ZINC
PDB chain6fzm Chain A 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]
PDB6fzm A Potent and Selective PARP11 Inhibitor Suggests Coupling between Cellular Localization and Catalytic Activity.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		H1682 G1683 K1704 N1705 Y1714 Y1721 S1722 T1726 Y1727 L1782
Binding residue
(residue number reindexed from 1)		H71 G72 K93 N94 Y103 Y110 S111 T115 Y116 L171
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.04,IC50=0.917uM
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:6fzm, PDBe:6fzm, PDBj:6fzm
PDBsum6fzm
PubMed30344052
UniProtQ460N5|PAR14_HUMAN Protein mono-ADP-ribosyltransferase PARP14 (Gene Name=PARP14)

[Back to BioLiP]