Structure of PDB 3kcz Chain A Binding Site BS01

Receptor Information
>3kcz 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]
LGTENLYFQSMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVA
QIKAGYQSLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRT
QKELSEKIQLLEALGDIEIAIKLVKTELQSPEHPLDQHYRNLHCALRPLD
HESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGEKEAFREDLHNR
MLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSANY
CFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAP
SSAHFVTLNGSTVPLGPASDTGILGYTLNYNEYIVYNPNQVRMRYLLKVQ
FNF
Ligand information
Ligand ID3AB
InChIInChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
InChIKeyGSCPDZHWVNUUFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)N)C(=O)N
CACTVS 3.341NC(=O)c1cccc(N)c1
ACDLabs 10.04O=C(c1cc(N)ccc1)N
FormulaC7 H8 N2 O
Name3-aminobenzamide
ChEMBLCHEMBL81977
DrugBank
ZINCZINC000000157165
PDB chain3kcz Chain A Residue 1 [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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PDB3kcz Crystal structure of the catalytic domain of human PARP2 in complex with PARP inhibitor ABT-888.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H428 G429 F463 S470 Y473
Binding residue
(residue number reindexed from 1)		H205 G206 F240 S247 Y250
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) K264 A265 I289 F305 T307 S470 Y473 E558
Catalytic site (residue number reindexed from 1) K41 A42 I66 F82 T84 S247 Y250 E332
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:3kcz, PDBe:3kcz, PDBj:3kcz
PDBsum3kcz
PubMed20092359
UniProtQ9UGN5|PARP2_HUMAN Poly [ADP-ribose] polymerase 2 (Gene Name=PARP2)

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