Structure of PDB 3wqw Chain A Binding Site BS01

Receptor Information
>3wqw Chain A (length=383) Species: 93504 (Ostrinia furnacalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RARVVCYFSNWAVYRPGVGRYGIEDIPVDMCTHIIYSFIGVTEDTQQVLI
IDPELDVDKNGFKNFTSLRSKHPGVKFTVAVGGWAEGGSKYSKMVAAKST
RMAFVRSVVDFLNKYNFDGLDLDWEYPGAADRGGSFSDKDKFLYLVQELR
RAFIREGKGWELTAAVPLANFRLMEGYHVPELCQELDAIHVMSYDLRGNW
AGFADVHSPLYKRPHDQWAYEKLNVNDGLQLWEDKGCPTNKLVVGIPFYG
RSFTLSSGNNNYNLGTYINKEAGGGDPAPYTNATGFWAYYEICTEVDTAD
SKWTKKWDEHGKCPYAYKGTQWVGYEDPRSVEIKMNWIKEKGYLGAMTWA
IDMDDFQGLCGEKNILIKLLHKHMSAYTVPPPR
Ligand information
Ligand IDGCS
InChIInChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
InChIKeyMSWZFWKMSRAUBD-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
CACTVS 3.341N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)N)O)O)O
CACTVS 3.341N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1N)CO
FormulaC6 H13 N O5
Name2-amino-2-deoxy-beta-D-glucopyranose;
beta-D-glucosamine;
2-amino-2-deoxy-beta-D-glucose;
2-amino-2-deoxy-D-glucose;
2-amino-2-deoxy-glucose;
D-GLUCOSAMINE
ChEMBLCHEMBL234432
DrugBank
ZINCZINC000003860468
PDB chain3wqw Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3wqw Fully deacetylated chitooligosaccharides act as efficient glycoside hydrolase family 18 chitinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G106 W107 D146 E148 Y217 D218 W372
Binding residue
(residue number reindexed from 1)		G83 W84 D123 E125 Y194 D195 W349
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.23,Kd=5.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 D146 E148 Y217
Catalytic site (residue number reindexed from 1) D121 D123 E125 Y194
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wqw, PDBe:3wqw, PDBj:3wqw
PDBsum3wqw
PubMed24828498
UniProtQ2V6H4

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