Structure of PDB 3c4h Chain A Binding Site BS01

Receptor Information
>3c4h Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMKRVQPCSLDPATQKLITNIFSKEMFKNTMALMDLDVKKMPLGKLSKQQ
IARGFEALEALEEALKGPTDGGQSLEELSSHFYTVIPHNFGHSQPPPINS
PELLQAKKDMLLVLADIELAQALQAVSEQEKTVEEVPHPLDRDYQLLKCQ
LQLLDSGAPEYKVIQTYLEQTGSNHRCPTLQHIWKVNQEGEEDRFQAHSK
LGNRKLLWHGTNMAVVAAILTSGLRIMPHSGGRVGKGIYFASENSKSAGY
VIGMKCGAHHVGYMFLGEVALGREHHINTDNPSLKSPPPGFDSVIARGHT
EPDPTQDTELELDGQQVVVPQGQPVPCPEFSSSTFSQSEYLIYQESQCRL
RYLLEVH
Ligand information
Ligand IDDRL
InChIInChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
InChIKeyHRYKZAKEAVZGJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CC1=NC2=C(CSCC2)C(=O)N1
ACDLabs 10.04O=C1C2=C(N=C(N1)C)CCSC2
FormulaC8 H10 N2 O S
Name2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one
ChEMBLCHEMBL483348
DrugBankDB07677
ZINCZINC000013831221
PDB chain3c4h 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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PDB3c4h Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H384 G385 Y414 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		H209 G210 Y239 S247 Y250 E339
Annotation score1
Binding affinityMOAD: Kd=2uM
PDBbind-CN: -logKd/Ki=5.70,Kd=2uM
Enzymatic activity
Catalytic site (original residue number in PDB) S422 Y425 E514
Catalytic site (residue number reindexed from 1) S247 Y250 E339
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:3c4h, PDBe:3c4h, PDBj:3c4h
PDBsum3c4h
PubMed19354255
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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