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Receptor Information

>6vkq Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSIL
SEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKAE
MLDNLLDIEVAYSLLRGGIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNT
HATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAG
ILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILL
GEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPL
GTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKT

Ligand ID

UHB

InChI

InChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1

InChIKey

QEUOCRGVJJDDTK-VBFAUCSFSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O
ACDLabs 12.01	O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6

Formula

C24 H27 N9 O6

Name

2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide

ChEMBL

DrugBank

ZINC

PDB chain

6vkq Chain A Residue 2001 [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	6vkq Structural basis for allosteric PARP-1 retention on DNA breaks.
Resolution	2.9 Å
Binding residue (original residue number in PDB)	L769 D770 H862 G863 S864 I872 L877 R878 Y889 Y896 S904 Y907 E988
Binding residue (residue number reindexed from 1)	L106 D107 H191 G192 S193 I201 L206 R207 Y218 Y225 S233 Y236 E317
Annotation score	1

Catalytic site (original residue number in PDB)	S904 Y907 E988
Catalytic site (residue number reindexed from 1)	S233 Y236 E317
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:6vkq, PDBe:6vkq, PDBj:6vkq
PDBsum	6vkq
PubMed	32241924
UniProt	P09874\|PARP1_HUMAN Poly [ADP-ribose] polymerase 1 (Gene Name=PARP1)

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Structure of PDB 6vkq Chain A Binding Site BS01