Cadmium in PDB 7jqn: Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4

The structure of Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4, PDB code: 7jqn 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)	62.67 / 1.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	104.087, 104.087, 86.988, 90, 90, 120
R / Rfree (%)	12.2 / 16.1

The structure of Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Cadmium atom in the Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 (pdb code 7jqn). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 2 binding sites of Cadmium where determined in the Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4, PDB code: 7jqn:
Jump to Cadmium binding site number: 1; 2;

Cadmium binding site 1 out of 2 in the Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cd303 b:18.3 occ:0.70 CD E:CD303 0.0 18.3 0.7 CD E:CD303 1.6 16.1 0.3 NE2 E:HIS25 2.1 21.6 1.0 O E:HOH412 2.4 26.9 1.0 O E:HOH444 2.5 26.5 1.0 CD2 E:HIS25 3.0 23.3 1.0 CE1 E:HIS25 3.2 20.7 1.0 OE2 E:GLU77 3.6 22.5 1.0 CG E:HIS25 4.1 21.8 1.0 ND1 E:HIS25 4.2 21.8 1.0 O E:PRO78 4.7 19.6 1.0 CD E:GLU77 4.9 20.9 1.0

Cadmium binding site 2 out of 2 in the Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Crystal Structure of the R64M Mutant of Bauhinia Bauhinioides Kallikrein Inhibitor Complexed with Human Kallikrein 4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cd303 b:16.1 occ:0.30 CD E:CD303 0.0 16.1 0.3 O E:HOH444 1.3 26.5 1.0 CD E:CD303 1.6 18.3 0.7 OE2 E:GLU77 2.3 22.5 1.0 O E:HOH412 2.4 26.9 1.0 NE2 E:HIS25 2.9 21.6 1.0 CD E:GLU77 3.5 20.9 1.0 CE1 E:HIS25 3.7 20.7 1.0 OE1 E:GLU77 3.9 19.8 1.0 CD2 E:HIS25 4.1 23.3 1.0 CB E:HIS71 4.4 16.9 1.0 CA E:GLU77 4.6 17.3 1.0 CG E:GLU77 4.7 18.4 1.0 CD E:PRO78 4.8 17.9 1.0 O E:GLN76 4.8 21.0 1.0 CB E:GLU77 4.8 17.8 1.0 ND1 E:HIS25 4.9 21.8 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.