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Structure of PDB 7arw Chain A Binding Site BS03

Receptor Information
>7arw Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSLSRFRGCLAGALLGDCVGSFYAAHDTVDLTSVLRHVQSLEPTEALYYT
DDTAMARALVQSLLAKEAFDEVDMAHRFAQEYKKDPDRGYGAGVVTVFKK
LLNPKCRDVFEPARAQFNGKGSYGNGGAMRVAGISLAYSSVQDVQKFARL
SAQLTHASSLGYNGAILQALAVHLALQGESSSEHFLKQLLGHMEDLEGDA
QSVLDARELGMEERPYSSRLKKIGELLDQASVTREEVVSELGNGIAAFES
VPTAIYCFLRCMEPDPEIPSAFNSLQRTLIYSISLGGDTDTIATMAGAIA
GAYYGMDQVPESWQQSCEGYEETDILAQSLHRVFQ
Ligand information
Ligand ID8NA
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-OPDHFMQKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.385NC(=O)c1ccc[n+](c1)[C@H]2O[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
CACTVS 3.385NC(=O)c1ccc[n+](c1)[CH]2O[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 1.7.6c1cc(c[n+](c1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
Namealpha-Diphosphopyridine nucleotide;
alpha-NAD
ChEMBL
DrugBank
ZINC
PDB chain7arw Chain A Residue 403 [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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PDB7arw Mechanistic insights into the three steps of poly(ADP-ribosylation) reversal.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		D77 G115 G117 G119 V120 F143 S148 Y149 G150 N151 G152 H182 I271 D314 T317
Binding residue
(residue number reindexed from 1)		D51 G89 G91 G93 V94 F117 S122 Y123 G124 N125 G126 H156 I245 D288 T291
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.143: poly(ADP-ribose) glycohydrolase.
3.2.2.-
3.5.1.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004649 poly(ADP-ribose) glycohydrolase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016799 hydrolase activity, hydrolyzing N-glycosyl compounds
GO:0046872 metal ion binding
GO:0061463 O-acetyl-ADP-ribose deacetylase activity
GO:0140292 ADP-ribosylserine hydrolase activity
Biological Process
GO:0006281 DNA repair
GO:0006287 base-excision repair, gap-filling
GO:0060546 negative regulation of necroptotic process
GO:0071451 cellular response to superoxide
GO:0140290 peptidyl-serine ADP-deribosylation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0016604 nuclear body
GO:0090734 site of DNA damage

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7arw, PDBe:7arw, PDBj:7arw
PDBsum7arw
PubMed34321462
UniProtQ9NX46|ADPRS_HUMAN ADP-ribosylhydrolase ARH3 (Gene Name=ADPRS)

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