Structure of PDB 7omu Chain BBB Binding Site BS01

Receptor Information
>7omu Chain BBB (length=376) Species: 2421 (Thermosipho africanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRELYYITHIDNVPSILEKGILSHAEIERQSINCKKVYDNSIVLKRKSRL
LADNRSLWEFANLYFQPRNPMLYRLLVQGLKPKDLAIVAVKWTIMKRDDI
LITDGNAASSETQIYRKSEIKNIKNIISVKDMEYWREEDGSKRKIMAACL
VPQCVDPRYISAIYVSDHEVASNLKKAINNRNIPVIPDPTFFFLPNREIK
LTQNLSLVEGDMFFSRMQTLTVSVNTVGVMGKGLASRVKYQFPDVYVVFQ
DACKKKELEFGKPYLYKRESSLDAFLAEDNHQTWFLLFPTKRHWKNMSEI
KGIESGLRWIVENYKKEGIKSLAVPALGCGLGGLEWSIVGPLMCRYLTKL
EIPVQIYLPLEKRIPDVQLSPKFLLD
Ligand information
Ligand IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain7omu Chain BBB Residue 501 [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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PDB7omu Molecular basis for DarT ADP-ribosylation of a DNA base.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		G214 D215 M216 S227 V228 N229 L238 A239 T301 K302 G339 G341 L342 G343 Y368 P370 E372
Binding residue
(residue number reindexed from 1)		G210 D211 M212 S223 V224 N225 L234 A235 T290 K291 G328 G330 L331 G332 Y357 P359 E361
Annotation score5
Enzymatic activity
Enzyme Commision number 2.4.2.-
3.2.2.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0016757 glycosyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0016787 hydrolase activity
Biological Process
GO:0140291 peptidyl-glutamate ADP-deribosylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7omu, PDBe:7omu, PDBj:7omu
PDBsum7omu
PubMed34408320
UniProtK2PFJ6|DARTG_THEA7 DNA ADP-ribosyl transferase-DNA ADP-ribosyl glycohydrolase fusion protein (Gene Name=darTG)

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