Structure of PDB 1red Chain B Binding Site BS01

Receptor Information
>1red Chain B (length=190) Species: 51453 (Trichoderma reesei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTIQPGTGYNNGYFYSYWNDGHGGVTYTNGPGGQFSVNWSNSGNFVGGKG
WQPGTKNKVINFSGSYNPNGNSYLSVYGWSRNPLIEYYIVENFGTYNPST
GATKLGEVTSDGSVYDIYRTQRVNQPSIIGTATFYQYWSVRRNHRSSGSV
NTANHFNAWAQQGLTLGTMDYQIVAVEGYFSSGSASITVS
Ligand information
Ligand IDC5X
InChIInChI=1S/C10H18O6/c11-7-5-16-10(9(13)8(7)12)14-3-1-2-6-4-15-6/h6-13H,1-5H2/t6-,7-,8+,9-,10-/m1/s1
InChIKeyDMNHSULDBMDHLY-HOTMZDKISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCC1OC1)C2OCC(O)C(O)C2O
OpenEye OEToolkits 1.5.0C1[C@H](O1)CCCO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O
CACTVS 3.341O[C@@H]1CO[C@@H](OCCC[C@@H]2CO2)[C@H](O)[C@H]1O
CACTVS 3.341O[CH]1CO[CH](OCCC[CH]2CO2)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(O1)CCCOC2C(C(C(CO2)O)O)O
FormulaC10 H18 O6
Name3-[(2R)-oxiran-2-yl]propyl beta-D-xylopyranoside;
4,5-EPOXYPENTYL-BETA-D-XYLOSIDE;
3-[(2R)-oxiran-2-yl]propyl beta-D-xyloside;
3-[(2R)-oxiran-2-yl]propyl D-xyloside;
3-[(2R)-oxiran-2-yl]propyl xyloside
ChEMBL
DrugBank
ZINCZINC000033821242
PDB chain1red Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1red Covalent binding of three epoxyalkyl xylosides to the active site of endo-1,4-xylanase II from Trichoderma reesei.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W18 Y77 E86 Y88 S127 Y171
Binding residue
(residue number reindexed from 1)		W18 Y77 E86 Y88 S127 Y171
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N44 Y77 E86 Y88 E177
Catalytic site (residue number reindexed from 1) N44 Y77 E86 Y88 E177
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031176 endo-1,4-beta-xylanase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045493 xylan catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1red, PDBe:1red, PDBj:1red
PDBsum1red
PubMed8755744
UniProtP36217|XYN2_HYPJR Endo-1,4-beta-xylanase 2 (Gene Name=xyn2)

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