Structure of PDB 8sub Chain Q Binding Site BS01

Receptor Information
>8sub Chain Q (length=552) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLFKLTEISAIGYVVGLEGERIRINLHEGLQGRLAVSSVTQPGDLIGFD
AGNILVVARVTDMAFVIPLRQIIAYAIGFVKRELNGYVFISEDWRLPALG
SSAVPLTSDFLNIIYSIDKEELPKAVELGVDSRTKTVKIFASVDKLLSRH
LAVLGSTGYGKSNFNALLTRKVSEKYPNSRIVIFDINGEYAQAFTGIPNV
KHTILGEKKQQKGELYSEEYYCYKKIPYQALGFAGLIKLLRPSDKTQLPA
LRNALSAINRTHFKSRNIYLEKDDGETFLLYDDCRDTNQSKLAEWLDLLR
RRRLKRTNVWPPFKSLATLVAEFGCSKRDAFGFSNVLPLVKIIQQLAEDI
RFKSIVNLNGGGELADGGTHWDKAMSDEVDYFFGKEKGQENDWNVHIVNM
KNLAQDHAPMLLSALLEMFAEILFRRGQERSYPTVLLLEEAHHYLRYERL
AKEGRKFKCSLIVSTQRPSELSPTVLAMCSNWFSLRLTNERDLQALRYAM
ESGNEQILKQISGLPRGDAVAFGSAFNLPVRISINQARPGPKSSDAVFSE
EW
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 Q 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 G182 K183 S184 N185 R566 Q586
Binding residue
(residue number reindexed from 1)		G158 G160 K161 S162 N163 R516 Q536
Annotation score4
External links