Structure of PDB 1qh6 Chain A Binding Site BS01

Receptor Information
>1qh6 Chain A (length=207) Species: 76935 (Salipaludibacillus agaradhaerens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIVTDNSIGNHDGYDYEFWKDSGGSGTMILNHGGTFSAQWNNVNNILFRK
GKKFNETQTHQQVGNMSINYGANFQPNGNAYLCVYGWTVDPLVEYYIVDS
WGNWRPPGATPKGTITVDGGTYDIYETLRVNQPSIKGIATFKQYWSVRRS
KRTSGTISVSNHFRAWENLGMNMGKMYEVALTVEGYQSSGSANVYSNTLR
INGNPLS
Ligand information
Ligand IDX2F
InChIInChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5+/m1/s1
InChIKeyYVMHSZGJGHRGOD-MBMOQRBOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH]1CO[CH](O)[CH](F)[CH]1O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O
OpenEye OEToolkits 1.5.0C1C(C(C(C(O1)O)F)O)O
CACTVS 3.341O[C@@H]1CO[C@H](O)[C@H](F)[C@H]1O
ACDLabs 10.04FC1C(O)C(O)COC1O
FormulaC5 H9 F O4
Name2-deoxy-2-fluoro-alpha-D-xylopyranose;
2-DEOXY-2-FLUORO XYLOPYRANOSE;
2-deoxy-2-fluoro-alpha-D-xylose;
2-deoxy-2-fluoro-D-xylose;
2-deoxy-2-fluoro-xylose
ChEMBL
DrugBank
ZINC
PDB chain1qh6 Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qh6 Catalysis and specificity in enzymatic glycoside hydrolysis: a 2,5B conformation for the glycosyl-enzyme intermediate revealed by the structure of the Bacillus agaradhaerens family 11 xylanase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L47 Y85 E94 R129 P133 F141
Binding residue
(residue number reindexed from 1)		L47 Y85 E94 R129 P133 F141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N45 Y85 E94 Y96 E184
Catalytic site (residue number reindexed from 1) N45 Y85 E94 Y96 E184
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1qh6, PDBe:1qh6, PDBj:1qh6
PDBsum1qh6
PubMed10381409
UniProtQ7SIE3

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