Structure of PDB 8ux2 Chain B Binding Site BS01

Receptor Information
>8ux2 Chain B (length=240) Species: 536 (Chromobacterium violaceum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPHEITGGNRQEKLAQLMRQFESGGLYLRTVSDHRDEFENTFMPKLDACL
GHGCDERYWSSATFIQQGLNGKVHDPHADRTGLIISADARLGGFSTFDAA
TANVPSGLEPSQYFPGQFPKFDMMGAYQATWNEDIFSVDATAVSEQQMDE
LGIPDEYRSVFDFDRIQEKMAQPRLAGREVEPTEAKICYQPKDVLGIYVD
VDSPASQSKARELQQAMREQGFDLPFIAYRGGAAQELASV
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 chain8ux2 Chain B 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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PDB8ux2 Crystal structure of bacterial ubiquitin ADP-ribosyltransferase CteC reveals a substrate-recruiting insertion.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		R65 T66 D72 R93 T99 H110 D134 N139 E220
Binding residue
(residue number reindexed from 1)		R29 T30 D36 R57 T63 H74 D98 N103 E184
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.2.-
External links
PDB RCSB:8ux2, PDBe:8ux2, PDBj:8ux2
PDBsum8ux2
PubMed38159861
UniProtQ7NY09|CTEC_CHRVO NAD(+)--protein-threonine ADP-ribosyltransferase (Gene Name=cteC)

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