Structure of PDB 6yj7 Chain A Binding Site BS01

Receptor Information
>6yj7 Chain A (length=142) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQSDQLLEATVGQFMIEADKVAHVQVGNNLEHALLVLTKTGYTAIPVLD
PSYRLHGLIGTNMIMNSIFGLERIEFEKLDQITVEEVMLTDIPRLHINDP
IMKGFGMVINNGFVCVENDEQVFEGIFTRRVVLKELNKHIRS
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain6yj7 Chain A Residue 201 [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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PDB6yj7 DarB from B. subtilis
Resolution1.64 Å
Binding residue
(original residue number in PDB)		K23 V24 A25 Y45 T46 A47 F115 I128
Binding residue
(residue number reindexed from 1)		K21 V22 A23 Y43 T44 A45 F113 I126
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yj7, PDBe:6yj7, PDBj:6yj7
PDBsum6yj7
PubMed
UniProtO31698|DARB_BACSU Cyclic di-AMP receptor B (Gene Name=darB)

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