Structure of PDB 3n18 Chain A Binding Site BS01

Receptor Information
>3n18 Chain A (length=327) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLGSKLLVGYWHNFDNGTGIIKLKDVSPKWDVINVSFGETGGDRSTVEFS
PVYGTDADFKSDISYLKSKGKKVVLSIGGQNGVVLLPDNAAKDRFINSIQ
SLIDKYGFDGIDIDLGSGIYLNGNDTNFKNPTTPQIVNLISAIRTISDHY
GPDFLLSMAPETAYVQGGYSAYGSIWGAYLPIIYGVKDKLTYIHVQHFNA
GSGIGMDGNNYNQGTADYEVAMADMLLHGFPVGGNANNIFPALRSDQVMI
GLPAAPAAAPSGGYISPTEMKKALNYIIKGVPFGGKYKLSNQSGYPAFRG
LMSWSINWDAKNNFEFSNNYRTYFDGL
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 chain3n18 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3n18 Crystal structures of bacillus cereus NCTU2 chitinase complexes with chitooligomers reveal novel substrate binding for catalysis: a chitinase without chitin-binding and insertion domains
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G145 E190 N228
Binding residue
(residue number reindexed from 1)		G116 E161 N199
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
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Biological Process
External links
PDB RCSB:3n18, PDBe:3n18, PDBj:3n18
PDBsum3n18
PubMed20685646
UniProtD0VV09

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