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Receptor Information

>1a26 Chain A (length=351) 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
TTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT
S

Ligand ID

CNA

InChI

InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t11-,12-,13-,15-,16+,17-,18-,22-/m1/s1

InChIKey

DGPLSUKWXXSBCU-VGXGLJSLSA-O

SMILES

Software	SMILES
ACDLabs 12.01	O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)[C@@H]2C[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370	NC(=O)c1ccc[n+](c1)[CH]2C[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370	NC(=O)c1ccc[n+](c1)[C@@H]2C[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O

Formula

C22 H30 N7 O13 P2

Name

CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE

PDB chain

1a26 Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1a26 The mechanism of the elongation and branching reaction of poly(ADP-ribose) polymerase as derived from crystal structures and mutagenesis.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	H826 M890 K903 L984 L985 Y986 E988
Binding residue (residue number reindexed from 1)	H165 M229 K242 L323 L324 Y325 E327
Annotation score	3

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.

	Molecular Function
GO:0003950	NAD+-protein poly-ADP-ribosyltransferase activity

PDB	RCSB:1a26, PDBe:1a26, PDBj:1a26
PDBsum	1a26
PubMed	9571033
UniProt	P26446\|PARP1_CHICK Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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Structure of PDB 1a26 Chain A Binding Site BS01