Structure of PDB 6i8m Chain A Binding Site BS01

Receptor Information
>6i8m Chain A (length=348) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYS
ILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAK
VQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEA
KIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLW
HGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTS
QADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTAT
TTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNY
Ligand information
Ligand IDH7W
InChIInChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
InChIKeyOYGLTKXMFGWXJT-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
CACTVS 3.385C[C@@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
OpenEye OEToolkits 2.0.6CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
OpenEye OEToolkits 2.0.6C[C@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
FormulaC21 H29 N3 O2
Name(1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
ChEMBLCHEMBL3701697
DrugBank
ZINCZINC000117372460
PDB chain6i8m Chain A Residue 1101 [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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PDB6i8m Discovery of Stereospecific PARP-1 Inhibitor Isoindolinone NMS-P515.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H862 G863 G888 Y889 Y896 F897 S904 Y907
Binding residue
(residue number reindexed from 1)		H201 G202 G227 Y228 Y235 F236 S243 Y246
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Kd=0.016uM
Enzymatic activity
Catalytic site (original residue number in PDB) S904 Y907 E988
Catalytic site (residue number reindexed from 1) S243 Y246 E327
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:6i8m, PDBe:6i8m, PDBj:6i8m
PDBsum6i8m
PubMed30996792
UniProtP26446|PARP1_CHICK Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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