Structure of PDB 3n15 Chain A Binding Site BS02

Receptor Information
>3n15 Chain A (length=326) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGSKLLVGYWHNFDNGTGIIKLKDVSPKWDVINVSFGETGGDRSTVEFSP
VYGTDADFKSDISYLKSKGKKVVLSIGGQNGVVLLPDNAAKDRFINSIQS
LIDKYGFDGIDIDLQSGIYLNGNDTNFKNPTTPQIVNLISAIRTISDHYG
PDFLLSMAPETAYVQGGYSAYGSIWGAYLPIIYGVKDKLTYIHVQHYNAG
SGIGMDGNNYNQGTADYEVAMADMLLHGFPVGGNANNIFPALRSDQVMIG
LPAAPAAAPSGGYISPTEMKKALNYIIKGVPFGGKYKLSNQSGYPAFRGL
MSWSINWDAKNNFEFSNNYRTYFDGL
Ligand information
Ligand IDNAG
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyOVRNDRQMDRJTHS-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.370CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1O)CO)O)O
FormulaC8 H15 N O6
Name2-acetamido-2-deoxy-beta-D-glucopyranose;
N-acetyl-beta-D-glucosamine;
2-acetamido-2-deoxy-beta-D-glucose;
2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose;
N-ACETYL-D-GLUCOSAMINE
ChEMBLCHEMBL447878
DrugBank
ZINCZINC000003983907
PDB chain3n15 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n15 Crystal structures of bacillus cereus NCTU2 chitinase complexes with chitooligomers reveal novel substrate binding for catalysis: a chitinase without chitin-binding and insertion domains
Resolution1.94 Å
Binding residue
(original residue number in PDB)		F43 N45 F66 Q109 W333 W337
Binding residue
(residue number reindexed from 1)		F13 N15 F36 Q79 W303 W307
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3n15, PDBe:3n15, PDBj:3n15
PDBsum3n15
PubMed20685646
UniProtD0VV09

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