Structure of PDB 3wkh Chain A Binding Site BS01

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 IDBMA
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-RWOPYEJCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-mannopyranose;
beta-D-mannose;
D-mannose;
mannose
ChEMBL
DrugBank
ZINCZINC000003830679
PDB chain3wkh Chain B Residue 1 [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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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)		R66 Y124 N196 H200 H259 W322 W385 H390
Binding residue
(residue number reindexed from 1)		R64 Y122 N194 H198 H257 W320 W383 H388
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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