Structure of PDB 4avn Chain A Binding Site BS01

Receptor Information
>4avn 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
SPTTGSMGLRDHLEEAVRQSGGDPLTIQVVIYNLPGRACAALAANGELGP
DELDRYKSEYIDPIADIMWDFADYENLRIVAIIEIDSLPNLVTNVGGNGG
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 chain4avn 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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PDB4avn Loop Motions Important to Product Expulsion in the Thermobifida Fusca Glycoside Hydrolase Family 6 Cellobiohydrolase from Structural and Computational Studies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S334 D393
Binding residue
(residue number reindexed from 1)		S196 D255
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y220 R225 A226 A232 D274 D497
Catalytic site (residue number reindexed from 1) Y82 R87 A88 A94 D136 D359
Enzyme Commision number 3.2.1.-
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0030245 cellulose catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4avn, PDBe:4avn, PDBj:4avn
PDBsum4avn
PubMed24085303
UniProtQ47SA9

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