Structure of PDB 2i22 Chain B Binding Site BS01

Receptor Information
>2i22 Chain B (length=178) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSC
GNGGSHCDAMHFAEELTGRYRENRPGYPAIAISNDIFSRYVEAVGREGDV
LLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPH
FGYADRIQEIHIKVIHILIQLIEKEMVK
Ligand information
Ligand IDI22
InChIInChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/t4-,5-,6-,7+/m1/s1
InChIKeyJDTUMPKOJBQPKX-GBNDHIKLSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OCC(=O)[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.370OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.2C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
ACDLabs 12.01O=P(OCC(O)C(O)C(O)C(O)C(=O)CO)(O)O
OpenEye OEToolkits 1.7.2C(C(C(C(C(C(=O)CO)O)O)O)O)OP(=O)(O)O
FormulaC7 H15 O10 P
NameD-ALTRO-HEPT-2-ULOSE 7-PHOSPHATE;
7-O-PHOSPHONO-D-ALTRO-HEPT-2-ULOSE;
SEDOHEPTULOSE 7-PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000005132038
PDB chain2i22 Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i22 Structure and Function of Sedoheptulose-7-phosphate Isomerase, a Critical Enzyme for Lipopolysaccharide Biosynthesis and a Target for Antibiotic Adjuvants
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G54 T120 A168 D169 Q172
Binding residue
(residue number reindexed from 1)		G54 T106 A154 D155 Q158
Annotation score5
Enzymatic activity
Enzyme Commision number 5.3.1.28: D-sedoheptulose-7-phosphate isomerase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008968 D-sedoheptulose 7-phosphate isomerase activity
GO:0016853 isomerase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0097367 carbohydrate derivative binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009244 lipopolysaccharide core region biosynthetic process
GO:0051289 protein homotetramerization
GO:1901135 carbohydrate derivative metabolic process
GO:2001061 D-glycero-D-manno-heptose 7-phosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2i22, PDBe:2i22, PDBj:2i22
PDBsum2i22
PubMed18056714
UniProtP63224|GMHA_ECOLI Phosphoheptose isomerase (Gene Name=gmhA)

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