Structure of PDB 8sxx Chain C Binding Site BS01

Receptor Information
>8sxx Chain C (length=398) 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
DLAFRNVNHYHAYLYKLHGSLTWYQNDSLTVNEVSASQAYDEYINDIINK
DDFYRGQHLIYPGANKYSHTIGFVYGEMFRRFGEFISKPQTALFINGFGF
GDYHINRIILGALLNPSFHVVIYYPELKEAITKVSKGGGSEAEKAIVTLK
NMAFNQVTVVGGGSKAYFNSFVEHLPYPVLFPRDNIVDELVEAIANLS
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 chain8sxx Chain C 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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PDB8sxx E. coli dodecamer SIR2
Resolution3.6 Å
Binding residue
(original residue number in PDB)		G35 M45 N81 E83 T167 H227 G306 F307 G308 G310 D311 Y376
Binding residue
(residue number reindexed from 1)		G34 M44 N80 E82 T166 H218 G297 F298 G299 G301 D302 Y367
Annotation score4
External links