Calcium in PDB 4aoq: Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A)

All present enzymatic activity of Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A):
3.4.21.4;

The structure of Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A), PDB code: 4aoq was solved by S.Schmelz, B.Glotzbach, M.Reinwarth, A.Christmann, H.Kolmar, D.W.Heinz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.89 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.510, 68.380, 109.790, 90.00, 93.25, 90.00
R / Rfree (%)	16.7 / 22

The binding sites of Calcium atom in the Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A) (pdb code 4aoq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A), PDB code: 4aoq:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1247 b:10.8 occ:1.00 O A:VAL80 2.7 8.0 1.0 O A:ASN77 2.7 9.9 1.0 OE1 A:GLU75 2.7 9.8 1.0 OE2 A:GLU85 2.8 13.9 1.0 O A:HOH2065 2.8 3.2 1.0 O A:HOH2064 2.9 5.6 1.0 CD A:GLU75 3.6 12.4 1.0 CG A:GLU85 3.6 8.2 1.0 CD A:GLU85 3.6 10.8 1.0 C A:VAL80 3.6 12.0 1.0 C A:ASN77 3.7 9.6 1.0 OE2 A:GLU75 3.8 8.4 1.0 N A:GLU82 4.1 7.5 1.0 CA A:VAL81 4.2 6.9 1.0 OE1 A:GLU82 4.2 5.7 1.0 CA A:ILE78 4.3 8.6 1.0 N A:VAL81 4.3 5.2 1.0 N A:VAL80 4.3 6.9 1.0 O A:HOH2063 4.3 8.0 1.0 N A:ILE78 4.4 4.6 1.0 C A:ILE78 4.5 12.6 1.0 C A:VAL81 4.6 8.3 1.0 N A:ASP76 4.6 5.4 1.0 CA A:VAL80 4.6 4.6 1.0 N A:ASN77 4.6 6.9 1.0 CA A:ASN77 4.7 8.5 1.0 OE1 A:GLU85 4.8 8.4 1.0 CG A:GLU82 4.8 7.2 1.0 CG A:GLU75 4.8 5.8 1.0 CA A:GLU75 4.8 5.4 1.0 N A:ASN79 4.8 9.9 1.0 CB A:GLU82 4.8 7.6 1.0 O A:ILE78 4.9 8.5 1.0 CD A:GLU82 5.0 16.3 1.0 CB A:GLU75 5.0 5.5 1.0

Calcium binding site 2 out of 3 in the Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1247 b:10.5 occ:1.00 O B:ASN77 2.7 12.2 1.0 OE1 B:GLU75 2.8 18.7 1.0 O B:VAL80 2.8 19.9 1.0 OE2 B:GLU85 2.8 14.5 1.0 O A:HOH2176 2.9 7.9 1.0 O B:HOH2068 2.9 7.8 1.0 CG B:GLU85 3.5 10.2 1.0 CD B:GLU75 3.6 13.8 1.0 CD B:GLU85 3.6 10.4 1.0 C B:VAL80 3.6 15.7 1.0 C B:ASN77 3.7 11.8 1.0 OE2 B:GLU75 3.9 8.5 1.0 CA B:VAL81 4.1 6.5 1.0 N B:GLU82 4.2 5.1 1.0 CA B:ILE78 4.2 7.0 1.0 OE1 B:GLU82 4.2 8.5 1.0 N B:VAL81 4.3 7.1 1.0 N B:VAL80 4.3 10.8 1.0 N B:ILE78 4.4 6.5 1.0 O B:HOH2067 4.4 6.8 1.0 C B:ILE78 4.5 8.9 1.0 CG B:GLU82 4.5 12.6 1.0 N B:ASN77 4.5 5.5 1.0 N B:ASP76 4.6 8.1 1.0 CA B:VAL80 4.6 11.2 1.0 CA B:ASN77 4.6 7.6 1.0 C B:VAL81 4.6 12.8 1.0 CG B:GLU75 4.7 4.8 1.0 CA B:GLU75 4.7 3.5 1.0 OE1 B:GLU85 4.8 11.4 1.0 CB B:GLU75 4.8 2.8 1.0 CD B:GLU82 4.8 7.9 1.0 CB B:GLU82 4.8 8.4 1.0 N B:ASN79 4.9 5.2 1.0 CB B:ASN77 4.9 5.8 1.0 O A:GLY177 5.0 3.5 1.0 O B:ILE78 5.0 7.5 1.0

Calcium binding site 3 out of 3 in the Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Cationic Trypsin in Complex with Mutated Spinacia Oleracea Trypsin Inhibitor III (Soti-III) (F14A) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca1247 b:53.5 occ:1.00 OE1 C:GLU75 2.9 3.5 1.0 O C:VAL80 3.0 5.7 1.0 OE2 C:GLU75 3.2 8.9 1.0 OE2 C:GLU85 3.2 12.2 1.0 O C:ASN77 3.4 10.6 1.0 O C:HOH2057 3.4 47.5 1.0 CD C:GLU75 3.4 11.0 1.0 C C:VAL80 3.6 9.4 1.0 CG C:GLU85 3.8 7.1 1.0 CD C:GLU85 3.9 11.8 1.0 O C:ILE78 3.9 13.0 1.0 N C:VAL81 4.0 10.3 1.0 O C:HOH2058 4.0 8.5 1.0 CA C:VAL81 4.0 7.4 1.0 C C:ILE78 4.0 11.5 1.0 N C:VAL80 4.1 12.8 1.0 CA C:ILE78 4.2 14.1 1.0 O C:HOH2061 4.4 5.6 1.0 C C:ASN77 4.5 11.1 1.0 CA C:VAL80 4.5 10.3 1.0 CZ C:PHE87 4.5 17.5 1.0 N C:ASN79 4.6 9.4 1.0 CG2 C:VAL81 4.6 10.3 1.0 C C:ASN79 4.7 12.9 1.0 CE1 C:PHE87 4.7 14.5 1.0 N C:ILE78 4.9 12.1 1.0 CB C:VAL81 4.9 10.6 1.0 CG C:GLU75 4.9 3.8 1.0 N C:GLU82 5.0 9.4 1.0 OE1 C:GLU85 5.0 6.6 1.0

B.Glotzbach, S.Schmelz, M.Reinwarth, A.Christmann, D.W.Heinz, H.Kolmar. Structural Characterization of Spinacia Oleracea Trypsin Inhibitor III (Soti-III) Acta Crystallogr.,Sect.D V. 69 114 2013.
ISSN: ISSN 0907-4449
PubMed: 23275169
DOI: 10.1107/S0907444912043880