Structure of PDB 8wbu Chain A Binding Site BS01

Receptor Information
>8wbu Chain A (length=391) Species: 351627 (Caldicellulosiruptor saccharolyticus DSM 8903) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMDITRFKEDLKAHLEEKIIPFWQSLKDDEFGGYYGYMDFNLNIDRKAQ
KGCILNSRILWFFSACYNVLKSEKCKEMAFHAFEFLKNKFWDKEYEGLFW
SVSHKGVPVDVTKHVYVQAFGIYGLSEYYEASGDEEALHMAKRLFEILET
KCKRENGYTEQFERNWQEKENRFLSENGVIASKTMNTHLHVLESYTNLYR
LLKLDDVYEALEWIVRLFVDKIYKKGTGHFKVFCDDNWNELIKAVSYGFD
IEASWLLDQAAKYLKDEKLKEEVEKLALEVAQITLKEAFDGQSLINEMIE
DRIDRSKIWWVEAETVVGFFNAYQKTKEEKYLDAAIKTWEFIKEHLVDRR
KNSEWLWKVNEDLEAVNMPIVEQWKCPYHNGRMCLEIIKRV
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 chain8wbu Chain A Residue 401 [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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PDB8wbu The crystal structure of circular mannose with mutant H247F of the cellobiose 2-epimerase from Caldicellulosiruptor saccharolyticus
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R56 F247 W308 W372 H377
Binding residue
(residue number reindexed from 1)		R58 F249 W310 W374 H379
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:8wbu, PDBe:8wbu, PDBj:8wbu
PDBsum8wbu
PubMed
UniProtA4XGA6

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