- PDB-3i1u: Carboxypeptidase A Inhibited by a Thiirane Mechanism-Based inactivator -
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Open data
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Basic information
Entry
Database: PDB / ID: 3i1u
Title
Carboxypeptidase A Inhibited by a Thiirane Mechanism-Based inactivator
Components
Carboxypeptidase A1 (Pancreatic)
Keywords
HYDROLASE / CARBOXYPEPTIDASE A / THIIRANE / COVALENTLY-MODIFIED PROTEIN / ZINC-DEPENDENT PROTEASE
Function / homology
Function and homology information
carboxypeptidase A / leukotriene metabolic process / metallocarboxypeptidase activity / proteolysis / extracellular space / zinc ion binding Similarity search - Function
Mass: 18.015 Da / Num. of mol.: 323 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
CPA CRYSTALS WERE SOAKED IN A SOLUTION CONTAINING 2-BENZYL-3,4-EPITHIOBUTANOIC ACID (ALSO KNOWN AS ...CPA CRYSTALS WERE SOAKED IN A SOLUTION CONTAINING 2-BENZYL-3,4-EPITHIOBUTANOIC ACID (ALSO KNOWN AS BEBA). THE ORIGINAL COMPOUND REACTS WITHIN THE ACTIVE SITE TO MAKE A COVALENT BOND WITH GLU-270 AND FORMS AN ESTER LINKAGE WITH THE CARBOXYL GROUP. THE THIIRANE RING AT THE 3 POSITION OF THE ORIGINAL COMPOUND IS OPENED AND CONVERTED TO A FREE THIOL (PRESUMABLY A THIOLATE). THE ESTER LINKAGE IS CLEARLY SEEN IN THE ELECTRON DENSITY MAP. ALTHOUGH A RACEMIC MIXTURE OF THE INHIBITOR WAS USED TO INHIBIT THE ENZYME, ONLY THE D-ISOMER IS SEEN IN THE ELECTRON DENSITY MAP.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 1.97 Å3/Da / Density % sol: 37.72 %
Crystal grow
Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 20% PEG 3350, 0.2M AMMONIUM CHLORIDE, 0.02M TRIS, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
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