Structure of PDB 3bxf Chain A Binding Site BS01

Receptor Information
>3bxf Chain A (length=253) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAKDVLGLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACM
KKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQ
ANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSAS
MLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKV
HSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKK
LLR
Ligand information
Ligand IDFBP
InChIInChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKeyRNBGYGVWRKECFJ-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
CACTVS 3.341O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O12 P2
Name1,6-di-O-phosphono-beta-D-fructofuranose;
BETA-FRUCTOSE-1,6-DIPHOSPHATE;
FRUCTOSE-1,6-BISPHOSPHATE;
1,6-di-O-phosphono-beta-D-fructose;
1,6-di-O-phosphono-D-fructose;
1,6-di-O-phosphono-fructose
ChEMBLCHEMBL97893
DrugBankDB04551
ZINCZINC000004096694
PDB chain3bxf Chain A Residue 401 [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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PDB3bxf Crystal structures of the effector-binding domain of repressor Central glycolytic gene Regulator from Bacillus subtilis reveal ligand-induced structural changes upon binding of several glycolytic intermediates.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T148 G149 T151 T152 R175 Q185 G242 M247 R250 R251 E269 K310
Binding residue
(residue number reindexed from 1)		T63 G64 T66 T67 R90 Q100 G157 M162 R165 R166 E184 K225
Annotation score4
Binding affinityMOAD: Kd=2.87uM
PDBbind-CN: -logKd/Ki=5.54,Kd=2.87uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:3bxf, PDBe:3bxf, PDBj:3bxf
PDBsum3bxf
PubMed18554327
UniProtO32253|CGGR_BACSU Central glycolytic genes regulator (Gene Name=cggR)

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