Structure of PDB 4doe Chain A Binding Site BS02

Receptor Information
>4doe Chain A (length=454) Species: 31899 (Caldicellulosiruptor bescii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASGSFNYGEALQKAIMFYEFQMSGKLPNWVRNNWRGDSALKDGQDNGLDL
TGGWFDAGDHVKFNLPMSYTGTMLSWAVYEYKDAFVKSGQLEHILNQIEW
VNDYFVKCHPSKYVYYYQVGDGSKDHAWWGPAEVMQMERPSFKVTQSSPG
STVVAETAASLAAASIVLKDRNPTKAATYLQHAKELYEFAEVTKSDAGYT
AANGYYNSWSGFYDELSWAAVWLYLATNDSTYLTKAESYVQNWPKISGSN
TIDYKWAHCWDDVHNGAALLLAKITGKDIYKQIIESHLDYWTTGYNGERI
KYTPKGLAWLDQWGSLRYATTTAFLAFVYSDWVGCPSTKKEIYRKFGESQ
IDYALGSAGRSFVVGFGTNPPKRPHHRTAHSSWADSQSIPSYHRHTLYGA
LVGGPGSDDSYTDDISNYVNNEVACDYNAGFVGALAKMYQLYGGNPIPDF
KAIE
Ligand information
Ligand IDBGC
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-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain4doe Chain C 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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PDB4doe Revealing nature's cellulase diversity: the digestion mechanism of Caldicellulosiruptor bescii CelA.
Resolution1.561 Å
Binding residue
(original residue number in PDB)		W281 W334 R338
Binding residue
(residue number reindexed from 1)		W260 W313 R317
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D77 D80 Y227 E443
Catalytic site (residue number reindexed from 1) D56 D59 Y206 E422
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4doe, PDBe:4doe, PDBj:4doe
PDBsum4doe
PubMed24357319
UniProtP96311

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