Structure of PDB 3kl3 Chain B Binding Site BS03

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 IDDHI
InChIInChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m1/s1
InChIKeyHNDVDQJCIGZPNO-RXMQYKEDSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameD-HISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain3kl3 Chain B Residue 404 [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)		E140 Y143 Y204
Binding residue
(residue number reindexed from 1)		E138 Y141 Y202
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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