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Calcium in PDB 5b8i: Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs

Enzymatic activity of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs

All present enzymatic activity of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs:
3.1.3.16;

Protein crystallography data

The structure of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs, PDB code: 5b8i was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), D.Fox Iii, D.M.Dranow, D.D.Lorimer, T.E.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.27 / 1.85
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.670, 154.630, 64.750, 90.00, 90.00, 90.00
R / Rfree (%) 14.5 / 17.2

Other elements in 5b8i:

The structure of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs also contains other interesting chemical elements:

Iron (Fe) 1 atom
Zinc (Zn) 1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs (pdb code 5b8i). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs, PDB code: 5b8i:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 5b8i

Go back to Calcium Binding Sites List in 5b8i
Calcium binding site 1 out of 4 in the Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca201

b:20.8
occ:1.00
 OD1 B:ASP31 2.4 17.5 1.0
OE2 B:GLU39 2.4 21.6 1.0
OD1 B:ASP33 2.4 23.0 1.0
O B:THR37 2.4 21.4 1.0
OG B:SER35 2.5 21.7 1.0
OE2 B:GLU42 2.5 20.2 1.0
OE1 B:GLU42 2.6 23.9 1.0
CD B:GLU42 2.9 22.0 1.0
CD B:GLU39 3.3 31.1 1.0
CG B:ASP33 3.4 27.4 1.0
CG B:ASP31 3.5 21.6 1.0
OE1 B:GLU39 3.6 37.6 1.0
CB B:SER35 3.6 24.9 1.0
C B:THR37 3.6 18.9 1.0
OD2 B:ASP33 3.9 29.4 1.0
N B:SER35 4.0 23.3 1.0
CA B:ASP31 4.1 20.3 1.0
N B:GLU39 4.3 21.8 1.0
N B:ASP33 4.3 26.1 1.0
CB B:ASP31 4.3 20.0 1.0
O B:HOH319 4.3 36.2 1.0
CG B:GLU42 4.3 21.1 1.0
CA B:ILE38 4.3 21.2 0.5
C B:ASP31 4.3 26.7 1.0
CA B:SER35 4.4 23.3 1.0
N B:THR37 4.4 17.8 1.0
CA B:ILE38 4.4 21.4 0.5
OD2 B:ASP31 4.4 20.2 1.0
N B:ILE38 4.5 18.0 1.0
OG1 B:THR37 4.5 26.6 1.0
CA B:THR37 4.6 16.5 1.0
N B:LYS34 4.6 25.4 1.0
CB B:ASP33 4.6 30.4 1.0
N B:ARG32 4.6 25.8 1.0
CG B:GLU39 4.7 27.5 1.0
CA B:ASP33 4.8 29.6 1.0
C B:ILE38 4.8 22.0 1.0
C B:ASP33 4.8 29.5 1.0
N B:GLY36 4.8 17.8 1.0
O B:ASP31 4.9 27.9 1.0
O B:HOH317 4.9 29.3 1.0
C B:SER35 4.9 20.0 1.0
CB B:GLU39 5.0 28.1 1.0

Calcium binding site 2 out of 4 in 5b8i

Go back to Calcium Binding Sites List in 5b8i
Calcium binding site 2 out of 4 in the Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca202

b:21.1
occ:1.00
 O B:ASP69 2.3 19.9 1.0
OD1 B:ASP63 2.3 22.8 1.0
O B:HOH359 2.4 29.1 1.0
OD1 B:ASP65 2.4 28.1 1.0
OE2 B:GLU74 2.4 22.5 1.0
O B:HOH351 2.4 24.7 1.0
OE1 B:GLU74 2.5 24.3 1.0
CD B:GLU74 2.8 24.1 1.0
CG B:ASP65 3.4 32.4 1.0
CG B:ASP63 3.4 24.8 1.0
C B:ASP69 3.5 19.7 1.0
OD2 B:ASP65 3.8 34.1 1.0
OD1 B:ASP69 4.1 35.8 1.0
N B:GLY67 4.1 27.8 1.0
O B:HOH365 4.2 32.2 1.0
OD2 B:ASP63 4.2 23.6 1.0
CA B:ASP63 4.2 21.9 1.0
N B:ASP69 4.3 23.0 1.0
N B:ASP65 4.3 27.2 1.0
CG B:GLU74 4.3 21.3 1.0
CB B:ASP63 4.3 20.9 1.0
CA B:VAL70 4.4 18.1 1.0
N B:VAL70 4.4 17.5 1.0
C B:ASP63 4.4 23.9 1.0
CA B:ASP69 4.5 19.0 1.0
CB B:ASP65 4.5 33.4 1.0
CA B:GLY67 4.5 29.6 1.0
O B:HOH396 4.5 32.5 1.0
N B:GLY66 4.6 28.4 1.0
N B:GLY68 4.6 23.3 1.0
N B:GLU64 4.6 23.2 1.0
N B:ASP71 4.7 22.1 1.0
CA B:ASP65 4.8 34.0 1.0
O B:HOH380 4.8 37.4 1.0
C B:GLY67 4.9 29.7 1.0
C B:ASP65 4.9 34.8 1.0
O B:ASP63 4.9 24.5 1.0

Calcium binding site 3 out of 4 in 5b8i

Go back to Calcium Binding Sites List in 5b8i
Calcium binding site 3 out of 4 in the Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca203

b:26.3
occ:1.00
 O B:PHE106 2.3 30.4 1.0
OE1 B:GLU111 2.3 28.2 1.0
OD1 B:ASP100 2.3 28.4 1.0
O B:HOH358 2.4 33.4 1.0
OD1 B:ASP102 2.4 28.0 1.0
OD1 B:ASP104 2.5 32.9 1.0
OE2 B:GLU111 2.5 25.0 1.0
CD B:GLU111 2.8 26.6 1.0
CG B:ASP104 3.3 36.5 1.0
CG B:ASP102 3.3 39.5 1.0
CG B:ASP100 3.5 28.0 1.0
C B:PHE106 3.5 26.5 1.0
OD2 B:ASP102 3.8 43.8 1.0
OD2 B:ASP104 3.8 36.8 1.0
N B:ASP102 4.1 27.4 1.0
N B:ASP104 4.2 33.7 1.0
OD2 B:ASP100 4.2 26.9 1.0
N B:PHE106 4.2 26.5 1.0
CG B:GLU111 4.3 27.4 1.0
CA B:PHE106 4.4 26.9 1.0
CA B:ASP100 4.4 26.1 1.0
CB B:ASP104 4.4 32.7 1.0
CB B:ASP100 4.4 24.2 1.0
N B:ILE107 4.4 23.2 1.0
N B:SER108 4.4 24.0 1.0
CA B:ILE107 4.5 20.4 1.0
CB B:ASP102 4.5 35.8 1.0
C B:ASP100 4.5 28.5 1.0
N B:ARG103 4.5 30.6 1.0
CA B:ASP102 4.6 33.5 1.0
N B:ILE101 4.7 25.0 1.0
O B:HOH472 4.7 54.5 1.0
CA B:ASP104 4.7 32.5 1.0
C B:ASP102 4.8 33.2 1.0
CB B:PHE106 4.8 32.7 1.0
N B:GLY105 4.9 29.7 1.0
C B:ILE107 4.9 24.9 1.0
O B:ASP100 4.9 27.3 1.0

Calcium binding site 4 out of 4 in 5b8i

Go back to Calcium Binding Sites List in 5b8i
Calcium binding site 4 out of 4 in the Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca204

b:26.6
occ:1.00
 OD1 B:ASP141 2.3 29.4 1.0
O B:ARG147 2.3 30.2 1.0
OD1 B:ASP145 2.4 36.1 1.0
O B:HOH400 2.4 26.4 1.0
OD1 B:ASP143 2.4 33.8 1.0
OE2 B:GLU152 2.4 29.6 1.0
OE1 B:GLU152 2.5 28.3 1.0
CD B:GLU152 2.8 28.6 1.0
CG B:ASP145 3.3 40.4 1.0
CG B:ASP143 3.4 39.5 1.0
CG B:ASP141 3.4 33.1 1.0
C B:ARG147 3.5 28.4 1.0
OD2 B:ASP145 3.7 38.4 1.0
OD2 B:ASP143 3.8 41.7 1.0
N B:ASP145 4.1 37.1 1.0
CA B:ASP141 4.1 29.7 1.0
N B:ARG147 4.2 28.8 1.0
CB B:ASP141 4.3 31.5 1.0
OD2 B:ASP141 4.3 32.1 1.0
N B:ASP143 4.3 35.9 1.0
CG B:GLU152 4.4 30.6 1.0
O B:HOH389 4.4 38.1 1.0
N B:ILE148 4.4 23.7 1.0
N B:SER149 4.4 26.2 1.0
C B:ASP141 4.4 32.0 1.0
CB B:ASP145 4.4 40.1 1.0
CA B:ILE148 4.5 23.0 1.0
CA B:ARG147 4.5 26.3 1.0
N B:GLY144 4.5 37.8 1.0
N B:LEU142 4.6 30.9 1.0
CB B:ASP143 4.6 40.8 1.0
CG B:ARG147 4.7 36.1 1.0
CA B:ASP145 4.7 40.2 1.0
CA B:ASP143 4.8 42.5 1.0
N B:GLY146 4.8 32.9 1.0
C B:ASP143 4.9 42.1 1.0
C B:ILE148 4.9 26.2 1.0
O B:HOH383 5.0 33.0 1.0
CD1 B:ILE148 5.0 25.5 1.0
C B:ASP145 5.0 38.8 1.0

Reference:

Seattle Structural Genomics Center For Infectious Disease(Ssgcid), D.Fox Iii, D.M.Dranow, D.D.Lorimer, T.E.Edwards. Crystal Structure of Calcineurin A and Calcineurin B in Complex with FKBP12 and FK506 From Coccidioides Immitis Rs To Be Published.
Page generated: Sun Jul 14 16:52:35 2024

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