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Structure of PDB 2ybt Chain C Binding Site BS02

Receptor Information
>2ybt Chain C (length=377) 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
FCNQGKFPLISTLKKALGLQSASCTAP
Ligand information
Ligand IDDW0
InChIInChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKeyKEPIKAFUZRKZMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C
CACTVS 3.370Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
ACDLabs 12.01O=C2c1n(cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
FormulaC17 H20 N8 O4
Name1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
BISDIONIN C;
1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E
ChEMBLCHEMBL1738791
DrugBank
ZINCZINC000009975012
PDB chain2ybt Chain C Residue 1400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ybt Analyzing airway inflammation with chemical biology: dissection of acidic mammalian chitinase function with a selective drug-like inhibitor.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		W99 D213 W218
Binding residue
(residue number reindexed from 1)		W79 D193 W198
Annotation score1
Binding affinityMOAD: ic50=20uM
BindingDB: IC50=2.0e+4nM
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
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Biological Process
External links
PDB RCSB:2ybt, PDBe:2ybt, PDBj:2ybt
PDBsum2ybt
PubMed21609838
UniProtQ9BZP6|CHIA_HUMAN Acidic mammalian chitinase (Gene Name=CHIA)

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