Chlorine in PDB 7jqk: Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4

The structure of Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4, PDB code: 7jqk was solved by M.Li, A.Wlodawer, A.Gustchina, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.10 / 1.33
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	104.036, 104.036, 86.801, 90, 90, 120
R / Rfree (%)	11.9 / 15.3

The structure of Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 also contains other interesting chemical elements:

Cadmium

(Cd)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 (pdb code 7jqk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4, PDB code: 7jqk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl202 b:57.4 occ:1.00 O I:HOH359 1.7 47.9 1.0 O I:HOH541 1.7 62.6 1.0 NH1 I:ARG160 2.6 49.0 1.0 O I:HOH474 3.2 52.8 1.0 CZ I:ARG160 3.4 44.4 1.0 NE I:ARG160 3.4 36.7 1.0 OG1 I:THR7 3.8 24.2 1.0 CB I:THR7 3.9 22.7 1.0 CG2 I:THR7 4.0 24.5 1.0 O I:HOH462 4.2 66.0 1.0 NZ I:LYS158 4.2 41.8 1.0 CE I:LYS158 4.4 33.9 1.0 O I:HOH532 4.5 42.3 1.0 NH2 I:ARG160 4.6 37.7 1.0 O I:HOH448 4.6 68.8 1.0 CD I:ARG160 4.7 28.1 1.0 CG I:ARG160 4.9 22.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the R64A Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl203 b:61.8 occ:1.00 O I:HOH566 1.5 49.8 1.0 O I:HOH447 3.3 40.2 1.0 OD1 I:ASN38 3.7 56.0 1.0 CG I:ASN38 4.6 48.4 1.0 CB I:ASN38 4.8 42.7 1.0 O I:HOH513 4.9 41.2 0.5

M.Li, J.Srp, M.Mares, A.Gustchina, A.Wlodawer. Structural Studies of the Complexes of Kallikrein 4 (KLK4) with the Wild-Type and Mutated Forms of the Knitz-Type Inhibitor Bbki To Be Published.