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Structure of PDB 1x1i Chain A Binding Site BS01

Receptor Information

>1x1i Chain A (length=752) Species: 84635 (Bacillus sp. GL1)

SDEFDALRIKWATLLTGGPALDPADSDIAARTDKLAQDANDYWEDMDLSS
SRTYIWYALRGNGTSDNVNAVYERLRTMALAATTVGSSLYGNADLKEDIL
DALDWLYVNSYNSTRSRSAYNWWHWQLGIPMSLNDIAVLLYDDISAARMA
TYMDTIDYFTPSIGLTGAARAWQAIVVGVRAVIVKDAVKLAAARNGLSGT
GIFPYATGGDGFYADGSFVQHTTFAYTGGYGSSVLETTANLMYLLSGSTW
SVSDPNQSNVWQWIYEAYRPLLYKGAMMDMVRGREISRSYAQDHAVGHGI
VASIVRLAQFAPAPHAAAFKQIAKRVIQEDTFSSFYGDVSTDTIRLAKAI
VDDPSIAPAAAPNLYKQYAAMDRAVLQRPGFALGLALYSTRISSYESINS
ENGRGWYTGAGATYLYNQDLAQYSEDYWPTVDAYRIPGTTVASGTPIASG
TGTSSWTGGVSLAGQYGASGMDLSYGAYNLSARKSWFMFDDEIVALGSGI
SSTAGIPIETVVDNRKLNGAGDNAWTANGAALSTGLGVAQTLTGVNWVHL
AGNTADGSDIGYYFPGGATLQTKREARTGTWKQINNRPATPSTAVTRNYE
TMWIDHGTNPSGASYGYVLLPNKTSAQVGAYAADPAIEIVVNTSGVQSVK
EKTLGLVGANFWTDTTQTADLITSNKKASVMTREIADERLEASVSDPTQA
NNGTIAIELARSAEGYSADPGITVTQLAPTIKFTVNVNGAKGKSFHASFQ
LG

Ligand information

• Ligand ID: 46M
• InChI: InChI=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
• InChIKey: QVVFNJUJKXWFAU-BDIBXJNUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O
  CACTVS 3.341: C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
  CACTVS 3.341: C[C@@]1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C(O)=O
  ACDLabs 10.04: O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C
  OpenEye OEToolkits 1.5.0: C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O)O)O)C(=O)O
• Formula: C9 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]
• DrugBank: DB04597
• ZINC: ZINC000006415582
• PDB chain: 1x1i Chain A Residue 780

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1x1i Crystal Structure of Bacillus sp. GL1 Xanthan Lyase Complexed with a Substrate: Insights into the Enzyme Reaction Mechanism
• Resolution: 1.8 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 score: 4

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

External links

• PDB: RCSB:1x1i, PDBe:1x1i, PDBj:1x1i
• PDBsum: 1x1i
• PubMed: 15979090
• UniProt: Q9AQS0|XANLY_BACGL Xanthan lyase (Gene Name=xly)

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