Structure of PDB 3c49 Chain A Binding Site BS01

Receptor Information
>3c49 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 IDKU8
InChIInChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChIKeyHGEPGGJUGUMFHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCCNCC4
ACDLabs 10.04O=C(N1CCNCCC1)c2cc(ccc2F)CC4=NNC(=O)c3ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCCNCC4)F
FormulaC21 H21 F N4 O2
Name4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
ChEMBLCHEMBL380648
DrugBankDB08058
ZINCZINC000003821234
PDB chain3c49 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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PDB3c49 Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H384 G385 R400 Y414 K421 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		H209 G210 R225 Y239 K246 S247 Y250 E339
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Kd=0.07uM
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:3c49, PDBe:3c49, PDBj:3c49
PDBsum3c49
PubMed19354255
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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