Structure of PDB 4l7o Chain A Binding Site BS01

Receptor Information
>4l7o 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 ID1VD
InChIInChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
InChIKeyCXFUNVLSNZEBDZ-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)n4ccnc4
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=Nc4ccccc4C(=O)N3
FormulaC22 H21 N5 O2
NameN-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
ChEMBL
DrugBank
ZINCZINC000007986186
PDB chain4l7o 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

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PDB4l7o 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 L287 D291 H384 G385 R400 M402 Y414 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		D106 L109 D113 H206 G207 R222 M224 Y236 S244 Y247 E336
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.88,IC50=13.2uM
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:4l7o, PDBe:4l7o, PDBj:4l7o
PDBsum4l7o
PubMed24188023
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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