Structure of PDB 4l7n Chain A Binding Site BS01

Receptor Information
>4l7n Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQI
ARGFEALEALEEALKDGGQSLEELSSHFYTVIPHNFGHSQPPPINSPELL
QAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQLQLL
DSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSKLGNR
KLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGYVIGM
KCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHTEPDP
TQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRLRYLL
EVH
Ligand information
Ligand ID1VB
InChIInChI=1S/C19H20N4O4S/c1-12(13-6-8-14(9-7-13)28(20,26)27)21-18(24)11-10-17-22-16-5-3-2-4-15(16)19(25)23-17/h2-9,12H,10-11H2,1H3,(H,21,24)(H2,20,26,27)(H,22,23,25)/t12-/m0/s1
InChIKeyHHRFLQNTWASYFZ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(cc1)S(=O)(=O)N)NC(=O)CCC2=Nc3ccccc3C(=O)N2
CACTVS 3.370C[C@H](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)c1ccc(cc1)C(NC(=O)CCC3=Nc2c(cccc2)C(=O)N3)C
CACTVS 3.370C[CH](NC(=O)CCC1=Nc2ccccc2C(=O)N1)c3ccc(cc3)[S](N)(=O)=O
FormulaC19 H20 N4 O4 S
Name3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]propanamide
ChEMBL
DrugBank
ZINCZINC000012939371
PDB chain4l7n 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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PDB4l7n Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3.
Resolution1.8 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)		D105 L108 D112 H205 G206 R221 M223 Y235 S243 Y246 E335
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.84,IC50=14.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) S422 Y425 E514
Catalytic site (residue number reindexed from 1) S243 Y246 E335
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:4l7n, PDBe:4l7n, PDBj:4l7n
PDBsum4l7n
PubMed24188023
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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