Structure of PDB 2ybt Chain E Binding Site BS01

Receptor Information
>2ybt Chain E (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 E Residue 1399 [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)		W31 W99 N100 D138 E140 M210 Y212 W360
Binding residue
(residue number reindexed from 1)		W11 W79 N80 D118 E120 M190 Y192 W340
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

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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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