Calcium in PDB 5mor: Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine

All present enzymatic activity of Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine:
3.4.21.4;

The structure of Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine, PDB code: 5mor was solved by J.Schiebel, T.E.Schrader, A.Ostermann, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 0.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.841, 58.334, 67.781, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 20.7

The binding sites of Calcium atom in the Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine (pdb code 5mor). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine, PDB code: 5mor:

Calcium binding site 1 out of 1 in the Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:12.9 occ:1.00 OE1 A:GLU70 2.3 14.6 1.0 O A:VAL75 2.3 14.5 1.0 O A:ASN72 2.3 13.3 1.0 OE2 A:GLU80 2.3 14.4 1.0 O A:DOD449 2.3 16.0 1.0 O A:DOD403 2.4 14.7 1.0 D1 A:DOD449 2.8 17.7 1.0 D2 A:DOD403 2.9 19.5 1.0 D1 A:DOD403 2.9 18.1 1.0 D2 A:DOD449 3.1 19.4 1.0 HA A:VAL76 3.2 17.3 1.0 CD A:GLU70 3.3 12.9 1.0 HG2 A:GLU80 3.4 19.6 1.0 H A:GLU77 3.4 17.3 0.0 D A:GLU77 3.4 17.3 1.0 CD A:GLU80 3.4 14.0 1.0 C A:VAL75 3.4 13.7 1.0 H A:VAL75 3.5 15.1 0.1 D A:VAL75 3.5 15.1 0.9 C A:ASN72 3.5 12.2 1.0 HA A:ILE73 3.5 14.1 1.0 HG3 A:GLU77 3.5 19.7 1.0 H A:ASP71 3.7 14.0 0.0 D A:ASP71 3.7 14.0 1.0 OE2 A:GLU70 3.8 15.2 1.0 CG A:GLU80 3.8 17.1 1.0 HG3 A:GLU80 3.8 19.6 1.0 HA A:GLU70 3.8 13.9 1.0 HB3 A:ASN72 4.1 15.7 1.0 CA A:VAL76 4.1 15.3 1.0 N A:GLU77 4.2 15.2 1.0 N A:VAL76 4.2 14.8 1.0 HB2 A:GLU77 4.2 19.2 1.0 N A:VAL75 4.2 13.4 1.0 D A:ASN72 4.2 14.1 0.9 H A:ASN72 4.2 14.1 0.1 OE1 A:GLU77 4.3 16.3 1.0 CA A:ILE73 4.3 12.7 1.0 N A:ILE73 4.3 12.3 1.0 N A:ASN72 4.4 12.5 1.0 HB3 A:GLU70 4.4 14.4 1.0 CA A:VAL75 4.4 14.0 1.0 CA A:ASN72 4.5 12.5 1.0 CG A:GLU77 4.5 17.2 1.0 O A:DOD446 4.5 17.8 1.0 OE1 A:GLU80 4.5 15.5 1.0 C A:ILE73 4.6 12.7 1.0 N A:ASP71 4.6 12.6 1.0 HB A:VAL75 4.6 17.3 1.0 CG A:GLU70 4.6 13.2 1.0 D2 A:DOD446 4.6 31.6 1.0 C A:VAL76 4.6 15.7 1.0 D1 A:DOD436 4.7 19.1 1.0 CA A:GLU70 4.7 12.4 1.0 CB A:GLU77 4.8 16.7 1.0 HG23 A:VAL76 4.8 22.8 1.0 CD A:GLU77 4.8 17.6 1.0 CB A:GLU70 4.8 12.8 1.0 O A:DOD535 4.8 32.1 1.0 CB A:ASN72 4.9 13.9 1.0 N A:ASN74 4.9 12.5 1.0 D A:ASN74 4.9 13.9 1.0 H A:ASN74 4.9 13.9 0.0 O A:ILE73 4.9 14.2 1.0

J.Schiebel, A.Heine, G.Klebe. Joint X-Ray/Neutron Structure of Cationic Trypsin in Complex with Benzylamine To Be Published.