Structure of PDB 1xsk Chain A Binding Site BS01

Receptor Information
>1xsk Chain A (length=773) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKISDGNWLIQPGLNLIHPLQVFEVEQQDNEMVVYAAPRDVRERTWQLDT
PLFTLRFFSPQEGIVGVRIEHFQGALNNGPHYPLNILQDVKVTIENTERY
AEFKSGNLSARVSKGEFWSLDFLRNGERITGSQVKNNGYVQDTNNQRNYM
FERLDLGVGETVYGLGERFTALVRNGQTVETWNRDGGTSTEQAYKNIPFY
MTNRGYGVLVNHPQCVSFEVGSEKVSKVQFSVESEYLEYFVIDGPTPKAV
LDRYTRFTGRPALPPAWSFGLWLTTSFTTNYDEATVNSFIDGMAERNLPL
HVFHFDCFWMKAFQWCDFEWDPLTFPDPEGMIRRLKAKGLKICVWINPYI
GQKSPVFKELQEKGYLLKRPDGSLWQWDKWQPGLAIYDFTNPDACKWYAD
KLKGLVAMGVDCFKTDFGERIPTDVQWFDGSDPQKMHNHYAYIYNELVWN
VLKDTVGEEEAVLFARSASVGAQKFPVHWGGDCYANYESMAESLRGGLSI
GLSGFGFWSHDIGGFENTAPAHVYKRWCAFGLLSSHSRLHGSKSYRVPWA
YDDESCDVVRFFTQLKCRMMPYLYREAARANARGTPMMRAMMMEFPDDPA
CDYLDRQYMLGDNVMVAPVFTEAGDVQFYLPEGRWTHLWHNDELDGSRWH
KQQHGFLSLPVYVRDNTLLALGNNDQRPDYVWHEGTAFHLFNLQDGHEAV
CEVPAADGSVIFTLKAARTGNTITVTGAGEAKNWTLCLRNVVKVNGLQDG
SQAESEQGLVVKPQGNALTITLH
Ligand information
Ligand IDXYF
InChIInChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5?/m0/s1
InChIKeyCSWSGZBYLQUXQI-ZAMRNKCBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[C@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)F)[O-])O)O
ACDLabs 10.04[O-]C1OC(F)C(O)C(O)C1O
CACTVS 3.341O[C@H]1[C@H]([O-])O[C@H](F)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1(C(C(OC(C1O)F)[O-])O)O
CACTVS 3.341O[CH]1[CH]([O-])O[CH](F)[CH](O)[CH]1O
FormulaC5 H8 F O5
Name5(R)-fluoro-beta-D-xylopyranose;
5(R)-fluoro-beta-D-xylose;
5(R)-fluoro-D-xylose;
5(R)-fluoro-xylose
ChEMBL
DrugBankDB03586
ZINC
PDB chain1xsk Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1xsk Mechanistic and Structural Analysis of a Family 31 {alpha}-Glycosidase and Its Glycosyl-enzyme Intermediate
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F277 K414 D416 F417 R466 W479 D482 F515 H540
Binding residue
(residue number reindexed from 1)		F277 K414 D416 F417 R466 W479 D482 F515 H540
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.177: alpha-D-xyloside xylohydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0042802 identical protein binding
GO:0061634 alpha-D-xyloside xylohydrolase
GO:0080176 xyloglucan 1,6-alpha-xylosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1xsk, PDBe:1xsk, PDBj:1xsk
PDBsum1xsk
PubMed15501829
UniProtP31434|XYLS_ECOLI Alpha-xylosidase (Gene Name=yicI)

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