Structure of PDB 4tun Chain A Binding Site BS01

Receptor Information
>4tun Chain A (length=129) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGS
TDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVS
DGNGMNAWVAWRNRCKGTDVQAWIRGCRL
Ligand information
Ligand IDMVH
InChIInChI=1S/C6H12NO5P/c1-5(4-6(8)7-2)12-13(9,10)11-3/h4H,1-3H3,(H,7,8)(H,9,10)/b5-4+
InChIKeySBZAFHSOQLENTI-SNAWJCMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=CC(=O)NC)OP(=O)(O)OC
CACTVS 3.370CNC(=O)C=C(C)O[P](O)(=O)OC
ACDLabs 12.01O=P(OC)(O\C(=C/C(=O)NC)C)O
CACTVS 3.370CNC(=O)/C=C(C)/O[P](O)(=O)OC
FormulaC6 H12 N O5 P
Namemethyl [4-(methylamino)-4-oxidanylidene-but-2-en-2-yl] hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain4tun Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tun Biophysical aspects of lysozyme adduct with monocrotophos.
Resolution1.925 Å
Binding residue
(original residue number in PDB)		E35 N44 D52 Q57 N59 W63 A107 W108
Binding residue
(residue number reindexed from 1)		E35 N44 D52 Q57 N59 W63 A107 W108
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.41,Kd=3.87uM
Enzymatic activity
Catalytic site (original residue number in PDB) E35 N46 D48 S50 D52 N59
Catalytic site (residue number reindexed from 1) E35 N46 D48 S50 D52 N59
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0005515 protein binding
GO:0016231 beta-N-acetylglucosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042802 identical protein binding
Biological Process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4tun, PDBe:4tun, PDBj:4tun
PDBsum4tun
PubMed24969463
UniProtP00698|LYSC_CHICK Lysozyme C (Gene Name=LYZ)

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