Structure of PDB 3ctl Chain F Binding Site BS01

Receptor Information
>3ctl Chain F (length=219) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKISPSLMCMDLLKFKEQIEFIDSHADYFHIDIMDGHFVPNLTLSPFFVS
QVKKLATKPLDCHLMVTRPQDYIAQLARAGADFITLHPETINGQAFRLID
EIRRHDMKVGLILNPETPVEAMKYYIHKADKITVMTVDPGFAGQPFIPEM
LDKLAELKAWREREGLEYEIEVDGSCNQATYEKLMAAGADVFIVGTSGLF
NHAENIDEAWRIMTAQILA
Ligand information
Ligand IDS6P
InChIInChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
InChIKeyGACTWZZMVMUKNG-SLPGGIOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC(O)C(O)C(O)C(O)CO
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
CACTVS 3.341OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
FormulaC6 H15 O9 P
NameD-SORBITOL-6-PHOSPHATE;
1-O-PHOSPHONO-D-GLUCITOL;
D-GLUCITOL-6-PHOSPHATE
ChEMBL
DrugBankDB02548
ZINCZINC000002516111
PDB chain3ctl Chain F Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ctl Structural basis for substrate specificity in phosphate binding (beta/alpha)8-barrels: D-allulose 6-phosphate 3-epimerase from Escherichia coli K-12.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S6 M8 H30 D32 H63 M65 P139 G140 A142 G143 D173 G174 S175 T196 S197
Binding residue
(residue number reindexed from 1)		S6 M8 H30 D32 H63 M65 P139 G140 A142 G143 D173 G174 S175 T196 S197
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S6 H30 D32 M34 H63 M65 M135 D173
Catalytic site (residue number reindexed from 1) S6 H30 D32 M34 H63 M65 M135 D173
Enzyme Commision number 5.1.3.-
Gene Ontology
Molecular Function
GO:0004750 D-ribulose-phosphate 3-epimerase activity
GO:0016853 isomerase activity
GO:0016857 racemase and epimerase activity, acting on carbohydrates and derivatives
GO:0034700 allulose 6-phosphate 3-epimerase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009052 pentose-phosphate shunt, non-oxidative branch
GO:0019316 D-allose catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ctl, PDBe:3ctl, PDBj:3ctl
PDBsum3ctl
PubMed18700786
UniProtP32719|ALSE_ECOLI D-allulose-6-phosphate 3-epimerase (Gene Name=alsE)

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