Structure of PDB 1x1i Chain A Binding Site BS01

Receptor Information
>1x1i 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
TYMDTIDYFTPSIGLTGAARAWQAIVVGVRAVIVKDAVKLAAARNGLSGT
GIFPYATGGDGFYADGSFVQHTTFAYTGGYGSSVLETTANLMYLLSGSTW
SVSDPNQSNVWQWIYEAYRPLLYKGAMMDMVRGREISRSYAQDHAVGHGI
VASIVRLAQFAPAPHAAAFKQIAKRVIQEDTFSSFYGDVSTDTIRLAKAI
VDDPSIAPAAAPNLYKQYAAMDRAVLQRPGFALGLALYSTRISSYESINS
ENGRGWYTGAGATYLYNQDLAQYSEDYWPTVDAYRIPGTTVASGTPIASG
TGTSSWTGGVSLAGQYGASGMDLSYGAYNLSARKSWFMFDDEIVALGSGI
SSTAGIPIETVVDNRKLNGAGDNAWTANGAALSTGLGVAQTLTGVNWVHL
AGNTADGSDIGYYFPGGATLQTKREARTGTWKQINNRPATPSTAVTRNYE
TMWIDHGTNPSGASYGYVLLPNKTSAQVGAYAADPAIEIVVNTSGVQSVK
EKTLGLVGANFWTDTTQTADLITSNKKASVMTREIADERLEASVSDPTQA
NNGTIAIELARSAEGYSADPGITVTQLAPTIKFTVNVNGAKGKSFHASFQ
LG
Ligand information
Ligand ID46M
InChIInChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5+,6-,7-,9+/m1/s1
InChIKeyQVVFNJUJKXWFAU-BDIBXJNUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
CACTVS 3.341C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
CACTVS 3.341C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
ACDLabs 10.04O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C
OpenEye OEToolkits 1.5.0C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O
FormulaC9 H14 O8
Name(4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID;
[4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE]
ChEMBL
DrugBankDB04597
ZINCZINC000006415582
PDB chain1x1i Chain A Residue 780 [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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PDB1x1i Crystal Structure of Bacillus sp. GL1 Xanthan Lyase Complexed with a Substrate: Insights into the Enzyme Reaction Mechanism
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W148 Y255 R309 R313 Y315
Binding residue
(residue number reindexed from 1)		W123 Y230 R284 R288 Y290
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) A194 H246 Y255 R309 E421
Catalytic site (residue number reindexed from 1) A169 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1x1i, PDBe:1x1i, PDBj:1x1i
PDBsum1x1i
PubMed15979090
UniProtQ9AQS0|XANLY_BACGL Xanthan lyase (Gene Name=xly)

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