Structure of PDB 2xtk Chain A Binding Site BS01

Receptor Information
>2xtk Chain A (length=310) Species: 451804 (Aspergillus fumigatus A1163) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNF
GNQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPP
DQSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNG
GFGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFI
WIQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASE
TAANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPY
ADHMKDILLH
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 chain2xtk Chain A Residue 1339 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xtk Acetazolamide-Based Fungal Chitinase Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y34 D172 E174 Q230 Y232 N233 W312
Binding residue
(residue number reindexed from 1)		Y7 D145 E147 Q203 Y205 N206 W285
Annotation score1
Binding affinityMOAD: ic50=164uM
PDBbind-CN: -logKd/Ki=3.79,IC50=164uM
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:2xtk, PDBe:2xtk, PDBj:2xtk
PDBsum2xtk
PubMed21044846
UniProtB0Y2Y2

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