Calcium in PDB 3uuz: Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor

All present enzymatic activity of Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor:
3.4.21.4;

The structure of Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor, PDB code: 3uuz 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)	28.96 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	74.460, 77.850, 171.820, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 20

The binding sites of Calcium atom in the Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor (pdb code 3uuz). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor, PDB code: 3uuz:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca480 b:13.2 occ:1.00 O A:HOH1015 2.3 9.9 1.0 OE1 A:GLU70 2.3 10.0 1.0 OE2 A:GLU80 2.4 17.4 1.0 O A:ASN72 2.4 11.8 1.0 O A:VAL75 2.4 10.7 1.0 O A:HOH1026 2.4 13.0 1.0 CD A:GLU80 3.3 13.5 1.0 CD A:GLU70 3.4 12.5 1.0 C A:VAL75 3.5 16.0 1.0 C A:ASN72 3.5 12.0 1.0 CG A:GLU80 3.6 10.5 1.0 OE2 A:GLU70 3.8 13.3 1.0 N A:GLU77 4.1 12.5 1.0 CA A:VAL76 4.1 11.3 1.0 CA A:ILE73 4.2 13.5 1.0 N A:VAL75 4.2 12.7 1.0 OE1 A:GLU77 4.2 14.5 1.0 N A:VAL76 4.2 9.8 1.0 O A:HOH1041 4.3 15.6 1.0 N A:ILE73 4.3 11.6 1.0 CG A:GLU77 4.3 16.9 1.0 N A:ASN72 4.4 13.8 1.0 C A:ILE73 4.4 11.8 1.0 CA A:ASN72 4.4 16.5 1.0 N A:ASP71 4.4 12.2 1.0 CA A:VAL75 4.5 12.2 1.0 OE1 A:GLU80 4.5 12.7 1.0 C A:VAL76 4.6 13.7 1.0 CA A:GLU70 4.6 9.5 1.0 CG A:GLU70 4.7 8.1 1.0 CD A:GLU77 4.7 20.5 1.0 N A:ASN74 4.8 12.1 1.0 CB A:GLU77 4.8 17.9 1.0 O A:ILE73 4.8 14.2 1.0 CB A:GLU70 4.8 7.8 1.0 CB A:ASN72 4.9 11.7 1.0 O B:HOH1158 4.9 21.2 1.0 C A:ASP71 4.9 15.6 1.0

Calcium binding site 2 out of 2 in the Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Bovine Trypsin Variant X(TRIPLEPHE227) in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca480 b:14.4 occ:1.00 OE1 B:GLU70 2.4 10.5 1.0 OE2 B:GLU80 2.4 16.4 1.0 O B:VAL75 2.4 14.1 1.0 O B:ASN72 2.4 13.6 1.0 O B:HOH1020 2.4 12.2 1.0 O B:HOH1013 2.4 12.7 1.0 CD B:GLU80 3.4 14.5 1.0 CD B:GLU70 3.4 15.1 1.0 C B:VAL75 3.4 15.4 1.0 C B:ASN72 3.5 12.1 1.0 CG B:GLU80 3.7 11.7 1.0 OE2 B:GLU70 3.8 16.2 1.0 N B:GLU77 4.1 13.1 1.0 CA B:VAL76 4.1 15.0 1.0 N B:VAL75 4.2 11.9 1.0 N B:VAL76 4.2 14.9 1.0 OE1 B:GLU77 4.2 13.8 1.0 CA B:ILE73 4.3 14.2 1.0 O B:HOH1019 4.3 12.1 1.0 N B:ILE73 4.3 11.8 1.0 N B:ASN72 4.4 13.7 1.0 CA B:VAL75 4.4 13.0 1.0 CG B:GLU77 4.4 13.9 1.0 N B:ASP71 4.4 14.4 1.0 CA B:ASN72 4.5 11.6 1.0 OE1 B:GLU80 4.5 14.9 1.0 C B:ILE73 4.5 14.2 1.0 C B:VAL76 4.6 13.4 1.0 CA B:GLU70 4.7 10.2 1.0 CG B:GLU70 4.7 10.0 1.0 CB B:GLU77 4.7 12.0 1.0 CD B:GLU77 4.7 16.7 1.0 CB B:ASN72 4.8 13.3 1.0 N B:ASN74 4.8 12.1 1.0 CB B:GLU70 4.9 10.1 1.0 C B:ASP71 4.9 11.9 1.0 O B:ILE73 5.0 15.2 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