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Calcium in PDB 4aor: Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III)

Enzymatic activity of Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III)

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

Protein crystallography data

The structure of Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III), PDB code: 4aor 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) 32.04 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.350, 66.820, 108.890, 90.00, 90.17, 90.00
R / Rfree (%) 17.9 / 22.1

Other elements in 4aor:

The structure of Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Calcium Binding Sites:

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

Calcium binding site 1 out of 4 in 4aor

Go back to Calcium Binding Sites List in 4aor
Calcium binding site 1 out of 4 in the Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III)


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 the Spinacia Oleracea Trypsin Inhibitor III (Soti-III) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1255

b:10.4
occ:1.00
 OE1 A:GLU75 2.4 9.3 1.0
O A:VAL80 2.5 14.5 1.0
O A:ASN77 2.5 12.2 1.0
OE2 A:GLU85 2.5 11.7 1.0
O A:HOH2068 2.6 13.9 1.0
O A:HOH2069 2.6 9.2 1.0
CD A:GLU75 3.4 10.6 1.0
CD A:GLU85 3.5 10.3 1.0
C A:VAL80 3.5 15.6 1.0
C A:ASN77 3.6 11.7 1.0
CG A:GLU85 3.7 13.3 1.0
OE2 A:GLU75 3.8 9.2 1.0
CA A:VAL81 4.1 13.5 1.0
N A:GLU82 4.2 15.3 1.0
N A:VAL81 4.2 11.3 1.0
N A:VAL80 4.3 11.4 1.0
OE1 A:GLU82 4.4 15.4 1.0
CA A:ILE78 4.4 12.2 1.0
N A:ILE78 4.4 10.9 1.0
N A:ASN77 4.4 9.7 1.0
C A:ILE78 4.5 16.4 1.0
O A:HOH2067 4.5 10.1 1.0
CA A:VAL80 4.5 15.2 1.0
CA A:ASN77 4.5 12.4 1.0
OE1 A:GLU85 4.6 9.3 1.0
N A:ASP76 4.6 10.3 1.0
C A:VAL81 4.6 12.9 1.0
CG A:GLU82 4.6 12.0 1.0
CG A:GLU75 4.7 9.2 1.0
O A:ILE78 4.7 12.9 1.0
CA A:GLU75 4.7 9.7 1.0
CB A:ASN77 4.8 12.1 1.0
CB A:GLU75 4.8 10.1 1.0
N A:ASN79 4.9 10.7 1.0
CB A:GLU82 4.9 12.7 1.0
CD A:GLU82 4.9 19.8 1.0

Calcium binding site 2 out of 4 in 4aor

Go back to Calcium Binding Sites List in 4aor
Calcium binding site 2 out of 4 in the Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III)


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 the Spinacia Oleracea Trypsin Inhibitor III (Soti-III) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca1252

b:12.8
occ:1.00
 OE1 B:GLU75 2.4 11.7 1.0
O B:ASN77 2.5 15.4 1.0
O B:VAL80 2.5 16.2 1.0
OE2 B:GLU85 2.6 17.6 1.0
O B:HOH2059 2.6 13.7 1.0
O B:HOH2060 2.7 15.1 1.0
CD B:GLU75 3.4 12.9 1.0
CD B:GLU85 3.5 16.5 1.0
C B:VAL80 3.6 17.8 1.0
C B:ASN77 3.6 15.3 1.0
CG B:GLU85 3.7 13.1 1.0
OE2 B:GLU75 3.8 10.9 1.0
N B:GLU82 4.1 18.5 1.0
CA B:VAL81 4.1 15.2 1.0
CA B:ILE78 4.2 17.2 1.0
OE1 B:GLU82 4.3 17.0 1.0
N B:VAL81 4.3 15.1 1.0
N B:VAL80 4.3 15.5 1.0
C B:ILE78 4.4 18.0 1.0
N B:ILE78 4.4 14.8 1.0
N B:ASN77 4.5 13.2 1.0
O B:HOH2058 4.5 15.2 1.0
CG B:GLU82 4.6 15.4 1.0
CA B:ASN77 4.6 15.6 1.0
CA B:VAL80 4.6 16.9 1.0
C B:VAL81 4.6 22.0 1.0
OE1 B:GLU85 4.6 14.2 1.0
O B:ILE78 4.7 16.1 1.0
CG B:GLU75 4.7 9.8 1.0
N B:ASP76 4.7 10.7 1.0
CA B:GLU75 4.8 13.2 1.0
CB B:ASN77 4.8 20.7 1.0
N B:ASN79 4.9 14.3 1.0
CD B:GLU82 4.9 28.1 1.0
CB B:GLU82 4.9 15.1 1.0
CB B:GLU75 4.9 14.3 1.0

Calcium binding site 3 out of 4 in 4aor

Go back to Calcium Binding Sites List in 4aor
Calcium binding site 3 out of 4 in the Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III)


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 the Spinacia Oleracea Trypsin Inhibitor III (Soti-III) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca1253

b:46.8
occ:1.00
 O B:HOH2141 2.9 24.4 1.0
O B:HOH2187 2.9 36.1 1.0
OG B:SER170 3.1 34.4 1.0
CB B:SER170 3.4 23.5 1.0
CD1 B:LEU189 3.7 26.2 1.0
CD2 B:LEU166 3.9 24.7 1.0
CB B:LEU166 4.4 14.4 1.0
O B:HOH2186 4.4 28.2 1.0
O B:HOH2142 4.4 33.4 1.0
CG B:LEU189 4.4 22.5 1.0
OG B:SER167 4.5 17.3 1.0
O B:HOH2149 4.5 28.7 1.0
CG B:LEU166 4.5 16.0 1.0
O B:HOH2070 4.6 29.2 1.0
O B:HOH2159 4.7 19.7 1.0
N B:SER167 4.7 20.9 1.0
CD1 B:LEU166 4.7 18.4 1.0
CA B:SER170 4.9 14.2 1.0
CA B:LEU166 4.9 14.7 1.0
O B:HOH2056 4.9 26.1 1.0

Calcium binding site 4 out of 4 in 4aor

Go back to Calcium Binding Sites List in 4aor
Calcium binding site 4 out of 4 in the Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca1249

b:15.0
occ:1.00
 OE2 C:GLU85 2.5 15.5 1.0
OE1 C:GLU75 2.5 13.6 1.0
O C:VAL80 2.5 14.7 1.0
O C:ASN77 2.6 15.3 1.0
O A:HOH2172 2.6 12.9 1.0
O C:HOH2051 2.6 14.8 1.0
CD C:GLU85 3.4 12.5 1.0
CD C:GLU75 3.5 12.4 1.0
C C:VAL80 3.6 15.4 1.0
CG C:GLU85 3.6 11.9 1.0
C C:ASN77 3.7 19.9 1.0
OE2 C:GLU75 3.9 11.4 1.0
N C:GLU82 4.0 14.6 1.0
CA C:VAL81 4.1 15.2 1.0
N C:VAL80 4.2 18.9 1.0
N C:VAL81 4.3 13.4 1.0
OE1 C:GLU82 4.4 16.8 1.0
CA C:ILE78 4.4 17.9 1.0
C C:ILE78 4.5 18.4 1.0
CG C:GLU82 4.5 16.9 1.0
N C:ILE78 4.5 17.0 1.0
N C:ASN77 4.5 10.6 1.0
C C:VAL81 4.5 21.5 1.0
O C:HOH2050 4.5 13.7 1.0
CA C:VAL80 4.5 15.5 1.0
CA C:ASN77 4.6 14.4 1.0
N C:ASP76 4.6 13.1 1.0
OE1 C:GLU85 4.6 17.2 1.0
O C:ILE78 4.6 14.2 1.0
CA C:GLU75 4.8 13.1 1.0
CG C:GLU75 4.8 13.7 1.0
CB C:GLU82 4.8 16.1 1.0
N C:ASN79 4.8 15.1 1.0
CB C:ASN77 4.9 14.7 1.0
O A:GLY177 4.9 12.0 1.0
CD C:GLU82 4.9 24.3 1.0
CB C:GLU75 4.9 8.5 1.0

Reference:

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
Page generated: Tue Jul 8 18:33:59 2025

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