Structure of PDB 4s2c Chain A Binding Site BS01

Receptor Information
>4s2c Chain A (length=316) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDKLTSLRQYTTVVADTGDIAAMKLYQPQDATTNPSLILNAAQIPEYRKL
IDDAVAWAKQQSNDRAQQIVDATDKLAVNIGLEILKLVPGRISTQVDARL
SYDTEASIAKAKRLIKLYNDAGISNDRILIKLASTWQGIRAAEQLEKEGI
NCNLTLLFSFAQARACAEAGVFLISPFVGRILDWYKANTDKKEYAPAEDP
GVVSVSEIYQYYKEHGYETVVMGASFRNIGEILELAGCDRLTIAPTLLKE
LAESEGAIERKLSYTGEVKARPARITESEFLWQHNQDPMAVDKLAEGIRK
FAIDQEKLEKMIGDLL
Ligand information
Ligand IDF6R
InChIInChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
InChIKeyGSXOAOHZAIYLCY-HSUXUTPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.7.6C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O
ACDLabs 12.01C(C(C(C(C(COP(O)(O)=O)O)O)O)=O)O
OpenEye OEToolkits 1.7.6C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
CACTVS 3.385OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
FormulaC6 H13 O9 P
NameFRUCTOSE -6-PHOSPHATE
ChEMBL
DrugBankDB04493
ZINCZINC000085994845
PDB chain4s2c Chain A Residue 501 [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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PDB4s2c Novel mode of inhibition by D-tagatose 6-phosphate through a Heyns rearrangement in the active site of transaldolase B variants.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D17 N35 K132 S176 F178 R181 S226 R228
Binding residue
(residue number reindexed from 1)		D16 N34 K131 S175 F177 R180 S225 R227
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D17 Q96 K132 T156 F178
Catalytic site (residue number reindexed from 1) D16 Q95 K131 T155 F177
Enzyme Commision number 2.2.1.2: transaldolase.
Gene Ontology
Molecular Function
GO:0004801 transaldolase activity
GO:0016740 transferase activity
GO:0016744 transketolase or transaldolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006098 pentose-phosphate shunt
GO:0009052 pentose-phosphate shunt, non-oxidative branch
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4s2c, PDBe:4s2c, PDBj:4s2c
PDBsum4s2c
PubMed27050126
UniProtP0A870|TALB_ECOLI Transaldolase B (Gene Name=talB)

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