Structure of PDB 2bod Chain X Binding Site BS01

Receptor Information
>2bod Chain X (length=279) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSPFYVNPNMSSAEWVRNNPNDPRTPVIRDRIASVPQGTWFAHHNPGQIT
GQVDALMSAAQAAGKIPILVVYNAPGRDCGAPSHSAYRSWIDEFAAGLKN
RPAYIIVEPDLISLMSSCMQHVQQEVLETMAYAGKALKAGSSQARIYFDA
GHSAWHSPAQMASWLQQADISNSAHGIATNTSNYRWTADEVAYAKAVLSA
IGNPSLRAVIDTSRNGNGPAGNEWCDPSGRAIGTPSTTNTGDPMIDAFLW
IKLPGEADGCIAGAGQFVPQAAYEMAIAA
Ligand information
Ligand IDMGL
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChIKeyHOVAGTYPODGVJG-XUUWZHRGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl beta-D-glucopyranoside;
O1-METHYL-GLUCOSE;
methyl beta-D-glucoside;
methyl D-glucoside;
methyl glucoside
ChEMBLCHEMBL132186
DrugBankDB01642
ZINCZINC000004262103
PDB chain2bod Chain A 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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PDB2bod Crystal Structure of Thermobifida Fusca Endoglucanase Cel6A in Complex with Substrate and Inhibitor: The Role of Tyrosine Y73 in Substrate Ring Distortion.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H159 W162 W231
Binding residue
(residue number reindexed from 1)		H152 W155 W224
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D117
Catalytic site (residue number reindexed from 1) D110
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
GO:0030245 cellulose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2bod, PDBe:2bod, PDBj:2bod
PDBsum2bod
PubMed16185060
UniProtP26222|GUN2_THEFU Endoglucanase E-2 (Gene Name=celB)

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