Structure of PDB 7omy Chain AAA Binding Site BS02

Receptor Information
>7omy Chain AAA (length=209) Species: 1577051 (Thermus sp. 2.9) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRTYPEPTPIYHITHIDNLKGILRMGKLLAHNQSPPKQRSIAYAHIQER
RNRAKVPQPPGGVLHDYVPFYFCPRSPMLYAIYSGATEYQGGQEPILHLV
SSAQAVHKAGLPFVFTDRHGVLSHARFFRQLEELAQLDWEAIQASYWADP
PELREKKQAAFLVYKAFPWALIEEIAVYSQRVGEEVLKILKQFPEARRPR
VCIRKDWYY
Ligand information
Ligand IDCNA
InChIInChI=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
InChIKeyDGPLSUKWXXSBCU-VGXGLJSLSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc[n+](c1)C2CC(C(O)C2O)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.6c1cc(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 3.370NC(=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 1.7.6c1cc(c[n+](c1)C2CC(C(C2O)O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)C(=O)N
CACTVS 3.370NC(=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
FormulaC22 H30 N7 O13 P2
NameCARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL5220997
DrugBankDB02498
ZINCZINC000024666703
PDB chain7omy Chain AAA Residue 301 [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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PDB7omy Molecular basis for DarT ADP-ribosylation of a DNA base.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H13 I14 T15 N19 G22 I23 L29 L30 H32 P36 P37 K38 A43 R51 H65 P69 F70 Y71 M78
Binding residue
(residue number reindexed from 1)		H13 I14 T15 N19 G22 I23 L29 L30 H32 P36 P37 K38 A43 R51 H65 P69 F70 Y71 M78
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0016757 glycosyltransferase activity
GO:0016779 nucleotidyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7omy, PDBe:7omy, PDBj:7omy
PDBsum7omy
PubMed34408320
UniProtA0A0B0SG80|DART_THES0 DNA ADP-ribosyl transferase (Gene Name=darT)

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