Structure of PDB 3wkg Chain A Binding Site BS02
Receptor Information
>3wkg Chain A (length=410) Species:
29549
(Rhodothermus marinus) [
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TETIPDVRRLRALQAEVHEELTENILKFWATRTHDPVHGGFVGRVGPDGR
PHPEAPRGAILNARILWTFAAAYRQLGTPLYREMAERAYRYFVRHFVDAE
HGGVYWMVAADGRPLDTRKHVYAQSFAIYALSEWHRATGGEAALALARSI
YDLIETHCADRVHGGYVEACDRAWRPLEDARLSAKDAPEPRSMNTHLHVL
EAYANLYRVWPETELAARLQALIELFLRAIYHPATGHLILFFDERWRPRS
RAVSFGHDIEASWLLLEAVDVLGQATLRPRVQQASLHLARATLAEGRAPD
GSLYYEIGEQGHLDTDRHWWPQAEALVGFLNAYQESGEVLFYEAAEDVWR
YIRERQRDTRGGEWFARVRDDGAPYPDDKVDFWKGPYHNGRACLEAIQRL
RHLLEHVRSR
Ligand information
Ligand ID
BGC
InChI
InChI=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
InChIKey
WQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370
OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01
OC1C(O)C(OC(O)C1O)CO
Formula
C6 H12 O6
Name
beta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBL
CHEMBL1614854
DrugBank
DB02379
ZINC
ZINC000003833800
PDB chain
3wkg Chain B Residue 2 [
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Receptor-Ligand Complex Structure
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PDB
3wkg
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
Resolution
1.47 Å
Binding residue
(original residue number in PDB)
S185 D188 W385
Binding residue
(residue number reindexed from 1)
S183 D186 W383
Annotation score
3
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
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Molecular Function
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Biological Process
External links
PDB
RCSB:3wkg
,
PDBe:3wkg
,
PDBj:3wkg
PDBsum
3wkg
PubMed
24362032
UniProt
F8WRK9
|CEEP_RHOMR Cellobiose 2-epimerase (Gene Name=ce)
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