Structure of PDB 3wkh Chain A Binding Site BS02

Receptor Information
>3wkh Chain A (length=410) Species: 29549 (Rhodothermus marinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETIPDVRRLRALQAEVHEELTENILKFWATRTHDPVHGGFVGRVGPDGR
PHPEAPRGAILNARILWTFAAAYRQLGTPLYREMAERAYRYFVRHFVDAE
HGGVYWMVAADGRPLDTRKHVYAQSFAIYALSEWHRATGGEAALALARSI
YDLIETHCADRVHGGYVEACDRAWRPLEDARLSAKDAPEPRSMNTHLHVL
EAYANLYRVWPETELAARLQALIELFLRAIYHPATGHLILFFDERWRPRS
RAVSFGHDIEASWLLLEAVDVLGQATLRPRVQQASLHLARATLAEGRAPD
GSLYYEIGEQGHLDTDRHWWPQAEALVGFLNAYQESGEVLFYEAAEDVWR
YIRERQRDTRGGEWFARVRDDGAPYPDDKVDFWKGPYHNGRACLEAIQRL
RHLLEHVRSR
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain3wkh Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wkh Structural Insights into the Epimerization of beta-1,4-Linked Oligosaccharides Catalyzed by Cellobiose 2-Epimerase, the Sole Enzyme Epimerizing Non-anomeric Hydroxyl Groups of Unmodified Sugars
Resolution1.644 Å
Binding residue
(original residue number in PDB)		S185 D188 W385
Binding residue
(residue number reindexed from 1)		S183 D186 W383
Annotation score3
Enzymatic activity
Enzyme Commision number 5.1.3.11: cellobiose epimerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0047736 cellobiose epimerase activity
GO:0050121 N-acylglucosamine 2-epimerase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006044 N-acetylglucosamine metabolic process
GO:0006051 N-acetylmannosamine metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wkh, PDBe:3wkh, PDBj:3wkh
PDBsum3wkh
PubMed24362032
UniProtF8WRK9|CEEP_RHOMR Cellobiose 2-epimerase (Gene Name=ce)

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