Structure of PDB 7f42 Chain A Binding Site BS01

Receptor Information
>7f42 Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCNLPEHWTDMNHQLFCMVQLEPGQSEYNTIKDKFTRTCSSYAIEKIERI
QNAFLWQSYQVKKRQMDIKNDHKNNERLLFHGTDADSVPYVNQHGFNRSC
AGKNAVSYGKGTYFAVDASYSAKDTYSKPDSNGRKHMYVVRVLTGVFTKG
RAGLVTPPPKNPHNPTDLFDSVTNNTRSPKLFVVFFDNQAYPEYLITFTA
Ligand information
Ligand ID33E
InChIInChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
InChIKeyMDOJTZQKHMAPBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1C(=O)N)[N+](=O)[O-])I
ACDLabs 12.01Ic1ccc(cc1[N+](=O)[O-])C(=O)N
CACTVS 3.385NC(=O)c1ccc(I)c(c1)[N+]([O-])=O
FormulaC7 H5 I N2 O3
Name4-iodo-3-nitrobenzamide;
Iniparib
ChEMBLCHEMBL1170047
DrugBankDB13877
ZINCZINC000033963533
PDB chain7f42 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f42 PARP15 catalytic domain in complex with Iniparib
Resolution1.41 Å
Binding residue
(original residue number in PDB)		H559 G560 Y591 A593 Y598 S599 Y604 L659
Binding residue
(residue number reindexed from 1)		H81 G82 Y113 A115 Y120 S121 Y126 L181
Annotation score1
Enzymatic activity
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:7f42, PDBe:7f42, PDBj:7f42
PDBsum7f42
PubMed
UniProtQ460N3|PAR15_HUMAN Protein mono-ADP-ribosyltransferase PARP15 (Gene Name=PARP15)

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