Structure of PDB 3kl3 Chain B Binding Site BS01

Receptor Information
>3kl3 Chain B (length=390) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDVTVNVSAEKQVIRGFGGMNHPAWAGDLTAAQRETAFGNGQNQLGFSIL
RIHVDENRNNWYKEVETAKSAVKHGAIVFASPWNPPSDMVETFNRNGDTS
AKRLKYNKYAAYAQHLNDFVTFMKNNGVNLYAISVQNEPDYAHEWTWWTP
QEILRFMRENAGSINARVIAPESFQYLKNLSDPILNDPQALANMDILGTH
LYGTQVSQFPYPLFKQKGAGKDLWMTEVYYPNSDTNSADRWPEALDVSQH
IHNAMVEGDFQAYVWWYIRRSYGPMKEDGTISKRGYNMAHFSKFVRPGYV
RIDATKNPNANVYVSAYKGDNKVVIVAINKSNTGVNQNFVLQNGSASNVS
RWITSSSSNLQPGTNLTVSGNHFWAHLPAQSVTTFVVNRL
Ligand information
Ligand IDBDP
InChIInChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
InChIKeyAEMOLEFTQBMNLQ-QIUUJYRFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
OpenEye OEToolkits 1.7.0C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.370O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
ACDLabs 12.01O=C(O)C1OC(O)C(O)C(O)C1O
CACTVS 3.370O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
FormulaC6 H10 O7
Namebeta-D-glucopyranuronic acid;
beta-D-glucuronic acid;
D-glucuronic acid;
glucuronic acid
ChEMBLCHEMBL1159524
DrugBankDB03156
ZINCZINC000004097543
PDB chain3kl3 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kl3 Ligand bound structures of a glycosyl hydrolase family 30 glucuronoxylan xylanohydrolase.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		Y231 W268 Y269 R272 Y274
Binding residue
(residue number reindexed from 1)		Y229 W266 Y267 R270 Y272
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.136: glucuronoarabinoxylan endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004348 glucosylceramidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0033940 glucuronoarabinoxylan endo-1,4-beta-xylanase activity
Biological Process
GO:0006665 sphingolipid metabolic process
GO:0045493 xylan catabolic 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:3kl3, PDBe:3kl3, PDBj:3kl3
PDBsum3kl3
PubMed21256135
UniProtQ45070|XYNC_BACSU Glucuronoxylanase XynC (Gene Name=xynC)

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