Structure of PDB 2r8t Chain A Binding Site BS01

Receptor Information
>2r8t Chain A (length=319) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRELAIEFSRVTESAALAGYKWLGRGDKNTADGAAVNAMRIMLNQVNIDG
TIVIGEGEIAEAPMLYIGEKVGTGRGDAVDIAVDPIEGTRMTAMGQANAL
AVLAVGDKGCFLNAPDMYMEKLIVGPGAKGTIDLNLPLADNLRNVAAALG
KPLSELTVTILAKPRHDAVIAEMQQLGVRVFAIPDGDVAASILTCMPDSE
VDVLYGIGGAPEGVVSAAVIRALDGDMNGRLLARHDVKENRRIGEQELAR
CKAMGIEAGKVLRLGDMARSDNVIFSATGITKGDLLEGISRKGNIATTET
LLIRGKSRTIRRIQSIHYL
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 chain2r8t Chain A Residue 337 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r8t Crystal structure of the fructose 1,6-bisphosphatase GlpX from E.coli in the complex with fructose 1,6-bisphosphate
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E88 T90 Y119 K164 R166 D186 G187 D188 G210
Binding residue
(residue number reindexed from 1)		E87 T89 Y118 K163 R165 D185 G186 D187 G209
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.11: fructose-bisphosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0042132 fructose 1,6-bisphosphate 1-phosphatase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006071 glycerol metabolic process
GO:0006094 gluconeogenesis
GO:0030388 fructose 1,6-bisphosphate metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2r8t, PDBe:2r8t, PDBj:2r8t
PDBsum2r8t
PubMed
UniProtP0A9C9|GLPX_ECOLI Fructose-1,6-bisphosphatase 1 class 2 (Gene Name=glpX)

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