Structure of PDB 3vnj Chain D Binding Site BS01

Receptor Information
>3vnj Chain D (length=289) 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
GTVGSNIKVWRDISNGADEKMLDREAQAALDFSRYVLEC
Ligand information
Ligand IDPSJ
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-PUFIMZNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)O
CACTVS 3.352OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO
ACDLabs 11.02O=C(C(O)C(O)C(O)CO)CO
OpenEye OEToolkits 1.7.0C(C(C(C(C(=O)CO)O)O)O)O
CACTVS 3.352OC[CH](O)[CH](O)[CH](O)C(=O)CO
FormulaC6 H12 O6
NameD-psicose
ChEMBLCHEMBL1235460
DrugBankDB15087
ZINCZINC000005132035
PDB chain3vnj Chain D 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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PDB3vnj Crystal structures of D-psicose 3-epimerase from Clostridium cellulolyticum H10 and its complex with ketohexose sugars.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		Y6 W14 W112 E150 E156 H186 H209 R215 E244
Binding residue
(residue number reindexed from 1)		Y6 W14 W112 E150 E156 H186 H209 R215 E244
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:3vnj, PDBe:3vnj, PDBj:3vnj
PDBsum3vnj
PubMed22426981
UniProtB8I944|DPES_RUMCH D-psicose 3-epimerase (Gene Name=Ccel_0941)

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