Structure of PDB 1ree Chain B Binding Site BS01

Receptor Information
>1ree 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 ID07E
InChIInChI=1S/C9H18O6/c1-5(10)2-3-14-9-8(13)7(12)6(11)4-15-9/h5-13H,2-4H2,1H3/t5-,6+,7-,8+,9+/m0/s1
InChIKeyKAKVKOIRYXYSBS-KVEIKIFDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(CCC(O)C)C1OCC(O)C(O)C1O
CACTVS 3.370C[CH](O)CCO[CH]1OC[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.2C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
CACTVS 3.370C[C@H](O)CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2CC(CCOC1C(C(C(CO1)O)O)O)O
FormulaC9 H18 O6
Name(3S)-3-hydroxybutyl beta-D-xylopyranoside;
(3S)-3-hydroxybutyl beta-D-xyloside;
(3S)-3-hydroxybutyl D-xyloside;
(3S)-3-hydroxybutyl xyloside
ChEMBL
DrugBank
ZINC
PDB chain1ree 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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PDB1ree 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 Y88 S127 Y171 E177
Binding residue
(residue number reindexed from 1)		W18 Y77 Y88 S127 Y171 E177
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:1ree, PDBe:1ree, PDBj:1ree
PDBsum1ree
PubMed8755744
UniProtP36217|XYN2_HYPJR Endo-1,4-beta-xylanase 2 (Gene Name=xyn2)

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