Structure of PDB 6qfs Chain F Binding Site BS01

Receptor Information
>6qfs Chain F (length=105) Species: 1708 (Cellulomonas fimi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGCQVLWGVNQWNTGFTANVTVQNTSSAPVQGWTLTFSFPSGQQVTQAWS
STVTQSGSAVTVQNAPWNGSIPAGGTAQFGFNGSWTGTNAAPTAFSLNGT
PCTVG
Ligand information
Ligand ID1PS
InChIInChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyREEBJQTUIJTGAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][S](=O)(=O)CCC[n+]1ccccc1
ACDLabs 10.04[O-]S(=O)(=O)CCC[n+]1ccccc1
OpenEye OEToolkits 1.5.0c1cc[n+](cc1)CCCS(=O)(=O)[O-]
FormulaC8 H11 N O3 S
Name3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
1-(3-SULFOPROPYL) PYRIDINIUM;
PPS
ChEMBL
DrugBank
ZINC
PDB chain6qfs Chain F Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qfs Charge Interactions in a Highly Charge-depleted Protein
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W13 N14
Binding residue
(residue number reindexed from 1)		W12 N13
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
3.2.1.91: cellulose 1,4-beta-cellobiosidase (non-reducing end).
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
GO:0030247 polysaccharide binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6qfs, PDBe:6qfs, PDBj:6qfs
PDBsum6qfs
PubMed
UniProtP07986|GUX_CELFI Exoglucanase/xylanase (Gene Name=cex)

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