Structure of PDB 4avo Chain A Binding Site BS01

Receptor Information
>4avo Chain A (length=420) Species: 269800 (Thermobifida fusca YX) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKVDNPFEGAKLYVNPVWSAKAAAEPGGSAVANESTAVWLDRIGAIEGND
SPTTGSMGLRDHLEEAVRQSGGDPLTIQVVIYNLPGRDCAALASNGELGP
DELDRYKSEYIDPIADIMWDFADYENLRIVAIIEIASLPNLVTNVGGNGG
TELCAYMKQNGGYVNGVGYALRKLGEIPNVYNYIDAAHHGWIGWDSNFGP
SVDIFYEAANASGSTVDYVHGFISNTANYSATVEPYLDVNGTVNGQLIRQ
SKWVDWNQYVDELSFVQDLRQALIAKGFRSDIGMLIDTSRNGWGGPNRPT
GPSSSTDLNTYVDESRIDRRIHPGNWCNQAGAGLGERPTVNPAPGVDAYV
WVKPPGESDGASEEIPNDEGKGFDRMCDPTYQGNARNGNNPSGALPNAPI
SGHWFSAQFRELLANAYPPL
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 chain4avo Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4avo Loop Motions Important to Product Expulsion in the Thermobifida Fusca Glycoside Hydrolase Family 6 Cellobiohydrolase from Structural and Computational Studies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W332 S334 D393
Binding residue
(residue number reindexed from 1)		W194 S196 D255
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y220 R225 D226 S232 A274 D497
Catalytic site (residue number reindexed from 1) Y82 R87 D88 S94 A136 D359
Enzyme Commision number 3.2.1.-
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030245 cellulose catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4avo, PDBe:4avo, PDBj:4avo
PDBsum4avo
PubMed24085303
UniProtQ47SA9

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