Structure of PDB 6kxn Chain A Binding Site BS01

Receptor Information
>6kxn Chain A (length=368) Species: 553088 (Chitiniphilus shinanonensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSYRVVAYYISAGAYGRSYFPSDIDYSKVTHINYAFANIKDGEVVVGDPG
VDDGGKNNFTALRKAKKAHPHLRNLISVGGWSWSSGFSDAAATPEARKRF
ADSAVAFIRKYGFDGVDIDWEYPVEGGAENMKHRPEDKQNYTLLTRSLRE
ALDTAGKADGKYYELTTAVWGNDKFIANTEMDKVSRDFDFINVMSYDFNG
TWNKFSGHNAPFVNDPAYDKPGIGKTFNVVSAVEAYLKAGVPADKLVVGV
PLYGYSWKGCAAGERNGEYQDCNGKGRGTWEDGNLDFTDIEKNLLNKKGF
KRYWNDTAKAAYLYNAETGEFVTYEDPQALKIKLDYIKSKGLGGAMYWEI
TADRKQTLVNLIADELLT
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 chain6kxn Chain C Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6kxn Expression, purification, crystallization and X-ray diffraction analysis of ChiL, a chitinase from Chitiniphilus shinanonensis.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W208 N210 D235 W240 F265
Binding residue
(residue number reindexed from 1)		W170 N172 D197 W202 F227
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6kxn, PDBe:6kxn, PDBj:6kxn
PDBsum6kxn
PubMed
UniProtF8WSX2

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