Structure of PDB 3kl3 Chain A Binding Site BS01

Receptor Information
>3kl3 Chain A (length=389) 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]
ASDVTVNVSAEKQVIRGFGGMNHPAWAGDLTAAQRETAFGNGQNQLGFSI
LRIHVDENRNNWYKEVETAKSAVKHGAIVFASPWNPPSDMVETFNRNGDT
SAKRLKYNKYAAYAQHLNDFVTFMKNNGVNLYAISVQNEPDYAHEWTWWT
PQEILRFMRENAGSINARVIAPESFQYLKNLSDPILNDPQALANMDILGT
HLYGTQVSQFPYPLFKQKGAGKDLWMTEVYYPNSDTNSADRWPEALDVSQ
HIHNAMVEGDFQAYVWWYIRRSYGPMKEDGTISKRGYNMAHFSKFVRPGY
VRIDATKNPNANVYVSAYKGDNKVVIVAINKSNTGVNQNFVLQNGSASNV
SRWITSSSSNLQPGTNLTVSGNHFWAHLPAQSVTTFVVN
Ligand information
Ligand IDGCU
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-WAXACMCWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O
CACTVS 3.341O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1(C(C(OC(C1O)O)C(=O)O)O)O
CACTVS 3.341O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1O
FormulaC6 H10 O7
Namealpha-D-glucopyranuronic acid;
alpha-D-glucuronic acid;
D-glucuronic acid;
glucuronic acid
ChEMBL
DrugBank
ZINCZINC000004213449
PDB chain3kl3 Chain A 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)		N338 R353 W376 A377 H378
Binding residue
(residue number reindexed from 1)		N337 R352 W375 A376 H377
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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