Structure of PDB 8htf Chain A Binding Site BS01

Receptor Information
>8htf Chain A (length=219) Species: 243365 (Chromobacterium violaceum ATCC 12472) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNRQEKLAQLMRQFESGGLYLRTVSDHRDEFENTFMPKLDACLGHGCDER
YWSSATFIQQGLNGKVHDPHADRTGLIISADARLGGFSTFDYFPGQFPKF
DMMGAYQATWNEDIFSVDATAVSEQQMDELGIPDEYRSVFDFDRIQEKMA
QPRLAGREVEPTEAKICYQPKDVLGIYVDVDSPASQSKARELQQAMREQG
FDLPFIAYRGGAAQELASV
Ligand information
Ligand IDNAD
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-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=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
OpenEye OEToolkits 1.5.0c1cc(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 3.341NC(=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 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=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
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8htf Chain A 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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PDB8htf Molecular basis of threonine ADP-ribosylation of ubiquitin by bacterial ARTs.
Resolution2.151 Å
Binding residue
(original residue number in PDB)		R65 T66 S97 A98 T99 H110 R116 D134 E220
Binding residue
(residue number reindexed from 1)		R22 T23 S54 A55 T56 H67 R73 D91 E163
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:8htf, PDBe:8htf, PDBj:8htf
PDBsum8htf
PubMed37945894
UniProtQ7NY09|CTEC_CHRVO NAD(+)--protein-threonine ADP-ribosyltransferase (Gene Name=cteC)

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