Structure of PDB 3vnl Chain B Binding Site BS01

Receptor Information
>3vnl Chain B (length=288) Species: 394503 (Ruminiclostridium cellulolyticum H10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKHGIYYAYWEQEWEADYKYYIEKVAKLGFDILEIAASPLPFYSDIQINE
LKACAHGNGITLTVGHGPSAEQNLSSPDPDIRKNAKAFYTDLLKRLYKLD
VHLIGGALYSYWPIDYTKTIDKKGDWERSVESVREVAKVAEACGVDFCLE
VLNRFENYLINTAQEGVDFVKQVDHNNVKVMLDTFHMNIEEDSIGGAIRT
AGSYLGHLHTGECNRKVPGRGRIPWVEIGEALADIGYNGSVVMEPFVRMG
GTVGSNIKVWRDISNGADEKMLDREAQAALDFSRYVLE
Ligand information
Ligand IDTAG
InChIInChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1
InChIKeyBJHIKXHVCXFQLS-PQLUHFTBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
CACTVS 3.341OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO
ACDLabs 10.04O=C(C(O)C(O)C(O)CO)CO
OpenEye OEToolkits 1.5.0C(C(C(C(C(=O)CO)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)C(=O)CO
FormulaC6 H12 O6
NameD-tagatose
ChEMBLCHEMBL1236183
DrugBankDB04936
ZINCZINC000002516866
PDB chain3vnl Chain B Residue 301 [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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PDB3vnl Crystal structures of D-psicose 3-epimerase from Clostridium cellulolyticum H10 and its complex with ketohexose sugars.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y6 W14 E150 E156 H186 R215 E244 F246
Binding residue
(residue number reindexed from 1)		Y6 W14 E150 E156 H186 R215 E244 F246
Annotation score5
Enzymatic activity
Enzyme Commision number 5.1.3.30: D-psicose 3-epimerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016857 racemase and epimerase activity, acting on carbohydrates and derivatives
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding

View graph for
Molecular Function
External links
PDB RCSB:3vnl, PDBe:3vnl, PDBj:3vnl
PDBsum3vnl
PubMed22426981
UniProtB8I944|DPES_RUMCH D-psicose 3-epimerase (Gene Name=Ccel_0941)

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