Structure of PDB 8uaf Chain J Binding Site BS01

Receptor Information
>8uaf Chain J (length=383) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIYQGGNKLNEDDFRSHVYSLCQLDNVGVLLGAGASVGCGGKTMKDVWKS
FKQNYPELLGALIDKYLLVSQIDSDNNLVNVELLIDEATKFLSVAKTRRC
EDEEEEFRKILSSLYKEVTKAALLTGEQFREKNQGKKDAFKYHKELISKL
ISNRQPGQSAPAIFTTNYDLALEWAAEDLGIQLFNGFSGLHTRQFYPQNF
DLAFRNVNAHYHAYLYKLHGSLTWYQNDSLTVNEVSASQAYDEYINDIIN
KDDFYRGQHLIYPGANKYSHTIGFVYGEMFRRFGEFISKPQTALFINGFG
FGDYHINRIILGALLNPSFHVVIYYPELKEAITKVSKGGGSEAEKAIVTL
KNMAFNQVTVVGGGSKAYFNSFVEHLPYPVLFP
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 chain8uaf Chain J 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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PDB8uaf E. coli HerA-Sir2 complex (hexamer HerA and dodecamer Sir2)
Resolution3.18 Å
Binding residue
(original residue number in PDB)		A34 G35 T44 M45 N81 E83 P271 G272 G308 P334 Y376
Binding residue
(residue number reindexed from 1)		A33 G34 T43 M44 N80 E82 P263 G264 G300 P326 Y368
Annotation score4
External links