Structure of PDB 8sub Chain M Binding Site BS01

Receptor Information
>8sub Chain M (length=573) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LFKLTEISAIGYVVGLEGERIRINLHEGLQGRLASHRKGVSSVTQPGDLI
GFDAGNILVVARVTDMAFVIPLRQIIAYAIGFVKRELNGYVFISEDWRLP
ALGSSAVPLTSDFLNIIYSIDKEELPKAVELGVDSRTKTVKIFASVDKLL
SRHLAVLGSTGYGKSNFNALLTRKVSEKYPNSRIVIFDINGEYAQAFTGI
PNVKHTILGESPNVDSLEKKQQKGELYSEEYYCYKKIPYQALGFAGLIKL
LRPSDKTQLPALRNALSAINRTHFKSRNIYLEKDDGETFLLYDDCRDTNQ
SKLAEWLDLLRRRRLKRTNVWPPFKSLATLVAEFGCVAADRSNGSKRDAF
GFSNVLPLVKIIQQLAEDIRFKSIVNLNGGGELADGGTHWDKAMSDEVDY
FFGKEKGQENDWNVHIVNMKNLAQDHAPMLLSALLEMFAEILFRRGQERS
YPTVLLLEEAHHYLRERLAKEGRKFKCSLIVSTQRPSELSPTVLAMCSNW
FSLRLTNERDLQALRYAMESGNEQILKQISGLPRGDAVAFGSAFNLPVRI
SINQARPGPKSSDAVFSEEWANC
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain8sub Chain M Residue 701 [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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PDB8sub E. coli SIR2-HerA complex (dodecamer Sir2 and pentamer HerA)
Resolution2.89 Å
Binding residue
(original residue number in PDB)		G180 Y181 G182 K183 S184 N185 R566
Binding residue
(residue number reindexed from 1)		G161 Y162 G163 K164 S165 N166 R534
Annotation score4
External links