Structure of PDB 3fhb Chain A Binding Site BS01

Receptor Information
>3fhb 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 IDGAB
InChIInChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKeyXFDUHJPVQKIXHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)C(=O)O
CACTVS 3.341Nc1cccc(c1)C(O)=O
ACDLabs 10.04O=C(O)c1cc(N)ccc1
FormulaC7 H7 N O2
Name3-AMINOBENZOIC ACID;
GABACULINE
ChEMBLCHEMBL307782
DrugBankDB02054
ZINCZINC000000388179
PDB chain3fhb 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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PDB3fhb Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H384 G385 Y414 F415 A416 S422 Y425 E514
Binding residue
(residue number reindexed from 1)		H209 G210 Y239 F240 A241 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:3fhb, PDBe:3fhb, PDBj:3fhb
PDBsum3fhb
PubMed19354255
UniProtQ9Y6F1|PARP3_HUMAN Protein mono-ADP-ribosyltransferase PARP3 (Gene Name=PARP3)

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