Structure of PDB 2e22 Chain A Binding Site BS01

Receptor Information
>2e22 Chain A (length=752) Species: 84635 (Bacillus sp. GL1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDEFDALRIKWATLLTGGPALDPADSDIAARTDKLAQDANDYWEDMDLSS
SRTYIWYALRGNGTSDNVNAVYERLRTMALAATTVGSSLYGNADLKEDIL
DALDWLYVNSYNSTRSRSAYNWWHWQLGIPMSLNDIAVLLYDDISAARMA
TYMDTIDYFTPSIGLTGANRAWQAIVVGVRAVIVKDAVKLAAARNGLSGT
GIFPYATGGDGFYADGSFVQHTTFAYTGGYGSSVLETTANLMYLLSGSTW
SVSDPNQSNVWQWIYEAYRPLLYKGAMMDMVRGREISRSYAQDHAVGHGI
VASIVRLAQFAPAPHAAAFKQIAKRVIQEDTFSSFYGDVSTDTIRLAKAI
VDDPSIAPAAAPNLYKQYAAMDRAVLQRPGFALGLALYSTRISSYESINS
ENGRGWYTGAGATYLYNQDLAQYSEDYWPTVDAYRIPGTTVASGTPIASG
TGTSSWTGGVSLAGQYGASGMDLSYGAYNLSARKSWFMFDDEIVALGSGI
SSTAGIPIETVVDNRKLNGAGDNAWTANGAALSTGLGVAQTLTGVNWVHL
AGNTADGSDIGYYFPGGATLQTKREARTGTWKQINNRPATPSTAVTRNYE
TMWIDHGTNPSGASYGYVLLPNKTSAQVGAYAADPAIEIVVNTSGVQSVK
EKTLGLVGANFWTDTTQTADLITSNKKASVMTREIADERLEASVSDPTQA
NNGTIAIELARSAEGYSADPGITVTQLAPTIKFTVNVNGAKGKSFHASFQ
LG
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain2e22 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e22 A Structural Factor Responsible for Substrate Recognition by Bacillus sp. GL1 Xanthan Lyase that Acts Specifically on Pyruvated Side Chains of Xanthan
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W148 Y255 R309 R313
Binding residue
(residue number reindexed from 1)		W123 Y230 R284 R288
Annotation score4
Binding affinityMOAD: Ki=837mM
Enzymatic activity
Catalytic site (original residue number in PDB) N194 H246 Y255 R309 E421
Catalytic site (residue number reindexed from 1) N169 H221 Y230 R284 E396
Enzyme Commision number 4.2.2.12: xanthan lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2e22, PDBe:2e22, PDBj:2e22
PDBsum2e22
PubMed17223699
UniProtQ9AQS0|XANLY_BACGL Xanthan lyase (Gene Name=xly)

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