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

Protein crystallography data

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

Other elements in 7jqk:

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:

Chlorine (Cl) 2 atoms

Cadmium Binding Sites:

The binding sites of Cadmium 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 Cadmium atom.
In total 3 binding sites of Cadmium 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 Cadmium binding site number: 1; 2; 3;

Cadmium binding site 1 out of 3 in 7jqk

Go back to Cadmium Binding Sites List in 7jqk
Cadmium binding site 1 out of 3 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 Cadmium with other atoms in the Cd 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
E:Cd303

b:22.1
occ:0.70
CD E:CD303 0.0 22.1 0.7
CD E:CD303 1.7 18.4 0.3
NE2 E:HIS25 2.0 25.9 1.0
O E:HOH484 2.4 31.6 1.0
O E:HOH410 2.4 30.2 1.0
CD2 E:HIS25 3.0 27.6 1.0
CE1 E:HIS25 3.2 23.2 1.0
OE2 E:GLU77 3.6 25.2 1.0
CG E:HIS25 4.2 24.4 1.0
ND1 E:HIS25 4.2 26.7 1.0
O E:PRO78 4.6 22.9 1.0
CD E:GLU77 4.9 24.1 1.0

Cadmium binding site 2 out of 3 in 7jqk

Go back to Cadmium Binding Sites List in 7jqk
Cadmium binding site 2 out of 3 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 Cadmium with other atoms in the Cd 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
E:Cd303

b:18.4
occ:0.30
CD E:CD303 0.0 18.4 0.3
O E:HOH484 1.3 31.6 1.0
CD E:CD303 1.7 22.1 0.7
OE2 E:GLU77 2.3 25.2 1.0
O E:HOH410 2.4 30.2 1.0
NE2 E:HIS25 2.9 25.9 1.0
CD E:GLU77 3.5 24.1 1.0
CE1 E:HIS25 3.7 23.2 1.0
OE1 E:GLU77 3.9 23.5 1.0
CD2 E:HIS25 4.1 27.6 1.0
CB E:HIS71 4.4 20.6 1.0
CA E:GLU77 4.6 19.8 1.0
CG E:GLU77 4.7 22.1 1.0
CD E:PRO78 4.7 23.0 1.0
O E:GLN76 4.8 24.6 1.0
CB E:GLU77 4.8 21.7 1.0
ND1 E:HIS25 4.9 26.7 1.0

Cadmium binding site 3 out of 3 in 7jqk

Go back to Cadmium Binding Sites List in 7jqk
Cadmium binding site 3 out of 3 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 Cadmium with other atoms in the Cd binding site number 3 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:Cd201

b:82.7
occ:0.30
NZ I:LYS77 1.9 37.8 0.5
N I:GLY86 2.0 31.9 1.0
CA I:GLY86 2.7 24.9 1.0
N I:SER85 2.9 34.8 1.0
CE I:LYS77 2.9 31.0 0.5
O I:HOH397 3.0 43.3 1.0
O I:PHE78 3.0 24.4 1.0
C I:SER85 3.1 44.9 1.0
C I:ASP84 3.2 32.8 1.0
C I:GLY86 3.4 21.0 1.0
CA I:SER85 3.4 36.0 1.0
O I:SER83 3.4 39.5 1.0
OG I:SER83 3.6 52.6 1.0
CA I:ASP84 3.6 40.6 1.0
N I:VAL87 3.7 21.7 1.0
O I:HOH521 3.7 44.9 1.0
C I:SER83 3.7 33.8 1.0
O I:ASP84 3.9 44.7 1.0
OG I:SER85 3.9 63.7 1.0
N I:ASP84 3.9 50.1 1.0
O I:GLY86 4.1 19.7 1.0
CD I:LYS77 4.2 37.6 0.5
O I:SER85 4.2 59.1 1.0
C I:PHE78 4.2 21.7 1.0
CB I:LYS77 4.3 23.1 0.5
CB I:SER85 4.3 58.3 1.0
CG2 I:VAL87 4.4 24.4 1.0
CB I:LYS77 4.4 21.3 0.5
CB I:SER83 4.5 58.5 1.0
CD I:LYS77 4.5 20.2 0.5
CG I:LYS77 4.5 26.0 0.5
CG I:LYS77 4.7 18.6 0.5
CA I:SER83 4.7 45.8 1.0
N I:PHE78 4.8 18.6 1.0
CA I:VAL87 4.8 19.5 1.0
CB I:ASP84 5.0 41.7 1.0

Reference:

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.
Page generated: Sat Aug 21 12:43:21 2021

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