Chlorine in PDB 3uy9: Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor

All present enzymatic activity of Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor:
3.4.21.4;

The structure of Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor, PDB code: 3uy9 was solved by A.Tziridis, P.Neumann, P.Kolenko, M.T.Stubbs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	120.78 / 3.22
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	88.069, 98.569, 120.781, 89.62, 88.85, 103.99
R / Rfree (%)	20.5 / 26.1

The structure of Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Calcium

(Ca)

16 atoms

The binding sites of Chlorine atom in the Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor (pdb code 3uy9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor, PDB code: 3uy9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl502 b:30.0 occ:1.00 N E:SER178 3.8 22.2 1.0 OG E:SER178 3.9 24.3 1.0 NZ P:LYS169 4.0 57.2 1.0 CB P:SER166 4.1 44.6 1.0 CB E:SER178 4.2 22.3 1.0 CA P:SER166 4.2 44.6 1.0 CB E:THR177 4.2 21.3 1.0 CD P:LYS169 4.3 52.4 1.0 CA E:THR177 4.4 21.1 1.0 C E:THR177 4.6 21.6 1.0 CA E:SER178 4.6 22.2 1.0 N P:SER166 4.7 45.5 1.0 CE P:LYS169 4.8 56.4 1.0 O P:ASP165 5.0 46.6 1.0

Chlorine binding site 2 out of 3 in the Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl481 b:30.0 occ:1.00 N H:SER178 3.8 23.7 1.0 OG H:SER178 3.9 27.1 1.0 CB H:SER178 4.0 25.3 1.0 CB H:THR177 4.3 21.5 1.0 CA H:THR177 4.5 21.7 1.0 CA H:SER178 4.5 25.2 1.0 C H:THR177 4.7 22.4 1.0

Chlorine binding site 3 out of 3 in the Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Bovine Trypsin Variant X(TRIPLEGLU217PHE227) in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ P:Cl502 b:30.0 occ:1.00 N P:SER178 3.3 38.0 1.0 CB P:THR177 3.5 39.0 1.0 CA P:THR177 3.6 38.8 1.0 OG P:SER178 3.8 39.7 1.0 C P:THR177 4.0 38.9 1.0 CB P:SER178 4.2 37.8 1.0 CG2 P:THR177 4.4 39.8 1.0 CA P:SER178 4.4 37.0 1.0 OG1 P:THR177 4.5 36.8 1.0 N P:THR177 5.0 39.0 1.0

A.Tziridis, D.Rauh, P.Neumann, P.Kolenko, A.Menzel, U.Brauer, C.Ursel, P.Steinmetzer, J.Sturzebecher, A.Schweinitz, T.Steinmetzer, M.T.Stubbs. Correlating Structure and Ligand Affinity in Drug Discovery: A Cautionary Tale Involving Second Shell Residues. Biol.Chem. V. 395 891 2014.
ISSN: ISSN 1431-6730
PubMed: 25003390
DOI: 10.1515/HSZ-2014-0158