Structure of PDB 2ybu Chain C Binding Site BS02

Receptor Information
>2ybu Chain C (length=376) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AYQLTCYFTNWAQYRPGLGRFMPDDINPCLCTHLIYAFAGMQNNEITTIE
WNDVTLYQAFNGLKNKNSQLKTLLAIGGWNFGTAPFTAMVSTPENRQTFI
TSVIKFLRQYEFDGLDFDWEYPGSRGSPPQDKHLFTVLVQEMREAFEQEA
KQINKPRLMVTAAVAAGISNIQSGYEIPQLSQYLDYIHVMTYDLHGSWEG
YTGENSPLYKYPTDTGSNAYLNVDYVMNYWKDNGAPAEKLIVGFPTYGHN
FILSNPSNTGIGAPTSGAGPAGPYAKESGIWAYYEICTFLKNGATQGWDA
PQEVPYAYQGNVWVGYDNIKSFDIKAQWLKHNKFGGAMVWAIDLDDFTGT
FCNQGKFPLISTLKKALGLQSASCTA
Ligand information
Ligand IDCX9
InChIInChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyPUHJHZQYIBJCSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C
CACTVS 3.352Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4[nH]cnc4C3=O)C(=O)c12
FormulaC16 H18 N8 O4
Name3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE;
BISDIONIN F;
3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DIONE
ChEMBLCHEMBL1738785
DrugBank
ZINCZINC000034602313
PDB chain2ybu Chain C Residue 1399 [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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PDB2ybu Analyzing airway inflammation with chemical biology: dissection of acidic mammalian chitinase function with a selective drug-like inhibitor.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		W99 W218
Binding residue
(residue number reindexed from 1)		W79 W198
Annotation score1
Binding affinityMOAD: Ki=0.42uM
BindingDB: IC50=920nM
Enzymatic activity
Catalytic site (original residue number in PDB) D136 D138 E140 Y212
Catalytic site (residue number reindexed from 1) D116 D118 E120 Y192
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:2ybu, PDBe:2ybu, PDBj:2ybu
PDBsum2ybu
PubMed21609838
UniProtQ9BZP6|CHIA_HUMAN Acidic mammalian chitinase (Gene Name=CHIA)

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