Chlorine in PDB 4aor: 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;

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

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

Calcium

(Ca)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cationic Trypsin in Complex with the Spinacia Oleracea Trypsin Inhibitor III (Soti-III), PDB code: 4aor:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl1251 b:22.3 occ:1.00 OE2 A:GLU75 2.8 9.2 1.0 NH1 A:ARG72 2.9 8.6 1.0 O A:ILE78 2.9 12.9 1.0 O A:HOH2029 2.9 10.5 1.0 CD A:ARG72 3.2 6.1 1.0 CG1 A:ILE78 3.4 16.1 1.0 CD1 A:ILE78 3.5 14.5 1.0 CD A:GLU75 3.6 10.6 1.0 O A:HOH2068 3.7 13.9 1.0 C5 A:IMD1253 3.8 16.1 1.0 C A:ILE78 3.9 16.4 1.0 CZ A:ARG72 3.9 11.0 1.0 NE A:ARG72 4.0 8.3 1.0 C4 A:IMD1253 4.1 13.5 1.0 CA A:ILE78 4.1 12.2 1.0 N1 A:IMD1253 4.2 12.5 1.0 OE1 A:GLU75 4.2 9.3 1.0 CB A:ILE78 4.4 15.0 1.0 ND2 A:ASN42 4.4 9.2 1.0 CG A:GLU75 4.5 9.2 1.0 CG A:ARG72 4.6 8.2 1.0 N3 A:IMD1253 4.6 15.9 1.0 C2 A:IMD1253 4.6 15.6 1.0 CB A:ARG72 4.7 8.0 1.0

Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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 A:Cl1252 b:31.3 occ:1.00 O A:HOH2105 2.9 18.5 1.0 ND2 A:ASN105 3.3 16.5 1.0 ND2 A:ASN100 3.6 18.7 1.0 CB A:ASN100 4.0 13.5 1.0 CB A:ASN105 4.0 11.1 1.0 O A:HOH2108 4.1 25.6 1.0 CG A:ASN105 4.1 11.1 1.0 ND2 A:ASN106 4.2 14.7 1.0 CG A:ASN100 4.3 13.8 1.0 O A:SER98 4.4 13.7 1.0 CA C:GLY83 4.5 19.1 1.0 O C:HOH2055 4.6 27.9 1.0 OG1 A:THR103 4.7 12.0 1.0 O C:GLY83 4.9 17.6 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