Structure of PDB 2hk1 Chain C Binding Site BS01

Receptor Information
>2hk1 Chain C (length=289) Species: 358 (Agrobacterium tumefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKHGIYYSYWEHEWSAKFGPYIEKVAKLGFDIIEVAAHHINEYSDAELAT
IRKSAKDNGIILTAGIGPSKTKNLSSEDAAVRAAGKAFFERTLSNVAKLD
IHTIGGALHSYWPIDYSQPVDKAGDYARGVEGINGIADFANDLGINLCIE
VLNRFENHVLNTAAEGVAFVKDVGKNNVKVMLDTFHMNIEEDSFGDAIRT
AGPLLGHFHTGESNRRVPGKGRMPWHEIGLALRDINYTGAVIMEPFVKTG
GTIGSDIKVWRDLSGGADIAKMDEDARNALAFSRFVLGG
Ligand information
Ligand IDFUD
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-UYFOZJQFSA-N
SMILES
SoftwareSMILES
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
OpenEye OEToolkits 1.5.0C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O
CACTVS 3.341OC[CH](O)[CH](O)[CH](O)C(=O)CO
FormulaC6 H12 O6
NameD-fructose
ChEMBLCHEMBL1232863
DrugBank
ZINCZINC000001532049
PDB chain2hk1 Chain C Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hk1 Crystal Structure of d-Psicose 3-epimerase from Agrobacterium tumefaciens and its Complex with True Substrate d-Fructose: A Pivotal Role of Metal in Catalysis, an Active Site for the Non-phosphorylated Substrate, and its Conformational Changes
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I66 G67 E150 E156 H186 H209 R215 E244
Binding residue
(residue number reindexed from 1)		I66 G67 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:2hk1, PDBe:2hk1, PDBj:2hk1
PDBsum2hk1
PubMed16876192
UniProtA9CH28|DPES_AGRFC D-psicose 3-epimerase (Gene Name=dpe)

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