Structure of PDB 4l6z Chain A Binding Site BS01

Receptor Information
>4l6z Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQ
IARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPEL
LQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQL
LDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGN
RKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIG
MKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPD
PTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYL
LEVH
Ligand information
Ligand ID1DC
InChIInChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
InChIKeyWHSYWXUBGUCCCU-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3
OpenEye OEToolkits 1.7.6C[C@@H](c1ccncc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6CC(c1ccncc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccncc3
ACDLabs 12.01O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3
FormulaC18 H18 N4 O2
Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
ChEMBLCHEMBL5027667
DrugBank
ZINCZINC000014095954
PDB chain4l6z Chain A Residue 601 [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]
PDB4l6z Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D284 H384 G385 Y414 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		D106 H206 G207 Y236 S244 Y247 E336
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S422 Y425 E514
Catalytic site (residue number reindexed from 1) S244 Y247 E336
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:4l6z, PDBe:4l6z, PDBj:4l6z
PDBsum4l6z
PubMed24188023
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

[Back to BioLiP]