Chlorine in PDB 7jqo: Crystal Structure of the R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4

The structure of Crystal Structure of the R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4, PDB code: 7jqo 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)	34.00 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.804, 103.804, 86.85, 90, 90, 120
R / Rfree (%)	11.2 / 15.2

The structure of Crystal Structure of the R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 also contains other interesting chemical elements:

Cadmium

(Cd)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 (pdb code 7jqo). 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 R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4, PDB code: 7jqo:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the R64D 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 R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl803 b:54.8 occ:1.00 O I:HOH1115 1.6 56.1 1.0 O I:HOH941 1.8 40.8 1.0 NH1 I:ARG160 2.6 46.3 1.0 O I:HOH1088 3.1 49.7 1.0 NE I:ARG160 3.3 34.0 1.0 CZ I:ARG160 3.4 34.8 1.0 OG1 I:THR7 3.9 18.0 1.0 CB I:THR7 3.9 16.6 1.0 CG2 I:THR7 4.0 17.0 1.0 O I:HOH1052 4.0 66.0 1.0 NZ I:LYS158 4.2 34.7 1.0 CE I:LYS158 4.3 31.6 1.0 CD I:ARG160 4.6 21.6 1.0 O I:HOH1036 4.7 56.1 1.0 NH2 I:ARG160 4.7 32.0 1.0 O I:HOH1113 4.7 35.4 1.0 CG I:ARG160 4.9 16.5 1.0 CD I:LYS158 5.0 25.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the R64D 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 R64D Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl804 b:52.6 occ:1.00 O I:HOH1142 1.5 44.9 1.0 O I:HOH1021 1.7 48.4 1.0 O I:HOH1136 1.8 68.9 1.0 O I:HOH1037 3.7 36.8 1.0 OD1 I:ASN38 4.3 55.3 1.0

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.