Structure of PDB 2uy4 Chain A Binding Site BS01

Receptor Information
>2uy4 Chain A (length=283) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACS
DTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFA
QTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFA
EGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNW
DTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASS
SSFGGIALWDASQAFSNELGEPYVEILKNLLTS
Ligand information
Ligand IDAZM
InChIInChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyBZKPWHYZMXOIDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1nnc(s1)S(=O)(=O)N
CACTVS 3.341CC(=O)Nc1sc(nn1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nnc(s1)NC(=O)C)N
FormulaC4 H6 N4 O3 S2
Name5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBLCHEMBL20
DrugBankDB00819
ZINCZINC000003813042
PDB chain2uy4 Chain A Residue 1311 [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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PDB2uy4 Structure of Saccharomyces Cerevisiae Chitinase 1 and Screening-Based Discovery of Potent Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F60 A110 D155 Q212 Y214 W285 L307 S310
Binding residue
(residue number reindexed from 1)		F34 A84 D129 Q186 Y188 W259 L280 S283
Annotation score1
Binding affinityMOAD: Ki=21uM
PDBbind-CN: -logKd/Ki=4.68,Ki=21uM
BindingDB: Ki=21000nM
Enzymatic activity
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2uy4, PDBe:2uy4, PDBj:2uy4
PDBsum2uy4
PubMed17524989
UniProtP29029|CHIT_YEAST Endochitinase (Gene Name=CTS1)

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