Structure of PDB 1xnk Chain B Binding Site BS03
Receptor Information
>1xnk Chain B (length=191) Species:
209285
(Thermochaetoides thermophila) [
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QTLTSSATGTHNGYYYSFWTDGQGNIRFNLESGGQYSVTWSGNGNWVGGK
GWNPGTDNRVINYTADYRPNGNSYLAVYGWTRNPLIEYYVVESFGTYDPS
TGATRMGSVTTDGGTYNIYRTQRVNAPSIEGTKTFYQYWSVRTSKRTGGT
VTMANHFNAWRQAGLQLGSHDYQIVATEGYYSSGSATVNVG
Ligand information
Ligand ID
TWY
InChI
InChI=1S/C5H10O4S/c6-3-2(10)1-9-5(8)4(3)7/h2-8,10H,1H2/t2-,3+,4-,5-/m1/s1
InChIKey
MFDZOCXKSSGEBR-KKQCNMDGSA-N
SMILES
Software
SMILES
CACTVS 3.385
O[C@@H]1OC[C@@H](S)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7
C1C(C(C(C(O1)O)O)O)S
OpenEye OEToolkits 2.0.7
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)S
CACTVS 3.385
O[CH]1OC[CH](S)[CH](O)[CH]1O
ACDLabs 12.01
SC1C(C(C(OC1)O)O)O
Formula
C5 H10 O4 S
Name
4-thio-beta-D-xylopyranose
ChEMBL
DrugBank
ZINC
PDB chain
1xnk Chain D Residue 3 [
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Receptor-Ligand Complex Structure
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PDB
1xnk
Determination of thioxylo-oligosaccharide binding to family 11 xylanases using electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry and X-ray crystallography
Resolution
1.55 Å
Binding residue
(original residue number in PDB)
S128 I129
Binding residue
(residue number reindexed from 1)
S128 I129
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
N45 Y78 E87 Y89 E178
Catalytic site (residue number reindexed from 1)
N45 Y78 E87 Y89 E178
Enzyme Commision number
3.2.1.8
: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553
hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975
carbohydrate metabolic process
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Molecular Function
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Biological Process
External links
PDB
RCSB:1xnk
,
PDBe:1xnk
,
PDBj:1xnk
PDBsum
1xnk
PubMed
15853815
UniProt
Q8J1V6
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