Structure of PDB 2bog Chain X Binding Site BS02

Receptor Information
>2bog Chain X (length=280) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDSPFYVNPNMSSAEWVRNNPNDPRTPVIRDRIASVPQGTWFAHHNPGQI
TGQVDALMSAAQAAGKIPILVVSNAPGRDCGAPSHSAYRSWIDEFAAGLK
NRPAYIIVEPDLISLMSSCMQHVQQEVLETMAYAGKALKAGSSQARIYFD
AGHSAWHSPAQMASWLQQADISNSAHGIATNTSNYRWTADEVAYAKAVLS
AIGNPSLRAVIDTSRNGNGPAGNEWCDPSGRAIGTPSTTNTGDPMIDAFL
WIKLPGEADGCIAGAGQFVPQAAYEMAIAA
Ligand information
Ligand IDSGC
InChIInChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyKGSURTOFVLAWDC-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S)O
CACTVS 3.341OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1S
ACDLabs 10.04OC1C(S)C(OC(O)C1O)CO
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)S)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1S
FormulaC6 H12 O5 S
Name4-thio-beta-D-glucopyranose;
4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE;
4-thio-beta-D-glucose;
4-thio-D-glucose;
4-thio-glucose
ChEMBL
DrugBankDB03584
ZINC
PDB chain2bog Chain A Residue 2 [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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PDB2bog Crystal Structure of Thermobifida Fusca Endoglucanase Cel6A in Complex with Substrate and Inhibitor: The Role of Tyrosine Y73 in Substrate Ring Distortion.
Resolution1.04 Å
Binding residue
(original residue number in PDB)		D117 H159 N190 W231
Binding residue
(residue number reindexed from 1)		D111 H153 N184 W225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D117
Catalytic site (residue number reindexed from 1) D111
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:2bog, PDBe:2bog, PDBj:2bog
PDBsum2bog
PubMed16185060
UniProtP26222|GUN2_THEFU Endoglucanase E-2 (Gene Name=celB)

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