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Calcium in PDB 6tz6: Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

Enzymatic activity of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

All present enzymatic activity of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus):
3.1.3.16; 5.2.1.8;

Protein crystallography data

The structure of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus), PDB code: 6tz6 was solved by D.Fox Iii, C.M.Lukacs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.00 / 2.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.470, 142.850, 175.610, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 22.9

Other elements in 6tz6:

The structure of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Iron (Fe) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) (pdb code 6tz6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 7 binding sites of Calcium where determined in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus), PDB code: 6tz6:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7;

Calcium binding site 1 out of 7 in 6tz6

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Calcium binding site 1 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca200

b:53.0
occ:1.00
 OD1 B:ASP106 2.2 58.1 1.0
OE2 B:GLU113 2.3 47.5 1.0
OD1 B:ASP102 2.4 49.9 1.0
O B:TYR108 2.4 49.0 1.0
OD1 B:ASP104 2.5 69.0 1.0
OE1 B:GLU113 2.6 47.6 1.0
O B:HOH306 2.8 31.5 1.0
CD B:GLU113 2.8 45.6 1.0
CG B:ASP106 3.0 55.7 1.0
CG B:ASP104 3.3 65.7 1.0
OD2 B:ASP106 3.5 53.8 1.0
OD2 B:ASP104 3.5 69.1 1.0
C B:TYR108 3.6 47.1 1.0
CG B:ASP102 3.6 51.3 1.0
CB B:ASP106 4.1 55.9 1.0
CG B:GLU113 4.2 45.3 1.0
N B:GLY110 4.3 42.5 1.0
N B:TYR108 4.3 65.9 1.0
OD2 B:ASP102 4.3 57.0 1.0
N B:ASP106 4.3 57.5 1.0
CA B:TYR108 4.4 59.3 1.0
N B:ASP104 4.5 50.7 1.0
CA B:ASP102 4.5 44.2 1.0
N B:ILE109 4.5 44.6 1.0
CB B:ASP102 4.6 47.0 1.0
CA B:ILE109 4.6 44.8 1.0
CB B:ASP104 4.6 58.3 1.0
N B:ILE103 4.7 51.2 1.0
CB B:TYR108 4.7 62.0 1.0
C B:ASP102 4.7 51.3 1.0
CA B:ASP106 4.7 55.7 1.0
C B:ILE109 4.9 47.1 1.0
N B:ARG105 4.9 62.9 1.0
N B:GLY107 4.9 52.5 1.0
CA B:ASP104 4.9 53.4 1.0

Calcium binding site 2 out of 7 in 6tz6

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Calcium binding site 2 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca201

b:53.0
occ:1.00
 OD1 B:ASP147 2.4 53.0 1.0
O B:LYS149 2.4 39.6 1.0
OE1 B:GLU154 2.5 48.2 1.0
OD1 B:ASP145 2.5 65.1 1.0
OD1 B:ASP143 2.5 58.5 1.0
OE2 B:GLU154 2.6 45.4 1.0
CD B:GLU154 2.9 48.3 1.0
CG B:ASP147 3.0 55.5 1.0
OD2 B:ASP147 3.1 57.8 1.0
CG B:ASP145 3.2 62.4 1.0
OD2 B:ASP145 3.3 64.7 1.0
C B:LYS149 3.5 38.9 1.0
CG B:ASP143 3.7 52.6 1.0
CA B:LEU150 4.2 38.3 1.0
N B:LEU150 4.3 38.9 1.0
N B:ASN151 4.3 48.4 1.0
N B:ASP147 4.4 51.9 1.0
CB B:ASP147 4.4 52.9 1.0
CG B:GLU154 4.4 49.3 1.0
N B:LYS149 4.4 43.6 1.0
CB B:ASP143 4.5 41.0 1.0
CA B:ASP143 4.5 46.3 1.0
N B:ASP145 4.5 56.9 1.0
ND2 B:ASN151 4.5 48.9 1.0
OD2 B:ASP143 4.6 54.3 1.0
CB B:ASP145 4.6 57.2 1.0
CA B:LYS149 4.6 38.9 1.0
N B:GLY146 4.7 51.0 1.0
C B:LEU150 4.7 45.9 1.0
N B:LEU144 4.7 58.8 1.0
CG B:ASN151 4.8 47.1 1.0
N B:GLY148 4.8 47.5 1.0
C B:ASP143 4.8 54.9 1.0
CA B:ASP147 4.9 53.8 1.0
CA B:ASP145 5.0 55.4 1.0

Calcium binding site 3 out of 7 in 6tz6

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Calcium binding site 3 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca202

b:79.2
occ:1.00
 O B:SER71 2.2 88.8 1.0
OE1 B:GLU76 2.4 80.6 1.0
OD1 B:ASP67 2.6 93.5 1.0
OE2 B:GLU76 2.6 84.8 1.0
OD1 B:ASP69 2.8 88.4 1.0
CD B:GLU76 2.8 83.9 1.0
OD1 B:ASP65 3.1 91.2 1.0
C B:SER71 3.4 90.9 1.0
CG B:ASP69 3.5 89.5 1.0
CG B:ASP67 3.6 93.9 1.0
OD1 B:ASP73 3.7 1.0 1.0
CG B:ASP73 3.8 0.4 1.0
OD2 B:ASP69 3.8 95.5 1.0
N B:ASP73 3.9 0.3 1.0
OD2 B:ASP73 3.9 0.2 1.0
CA B:ILE72 4.0 90.4 1.0
OD2 B:ASP67 4.0 94.0 1.0
CG B:ASP65 4.1 90.7 1.0
N B:ILE72 4.1 90.0 1.0
C B:ILE72 4.3 98.5 1.0
CG B:GLU76 4.3 85.0 1.0
CA B:ASP65 4.3 89.7 1.0
N B:SER71 4.5 89.5 1.0
CA B:SER71 4.5 92.3 1.0
CB B:ASP65 4.6 89.1 1.0
N B:LYS66 4.7 86.4 1.0
CB B:ASP73 4.7 0.8 1.0
N B:ASP67 4.7 92.7 1.0
C B:ASP65 4.7 88.4 1.0
CB B:ASP69 4.7 90.8 1.0
CA B:ASP73 4.8 0.6 1.0
N B:ASP69 4.8 90.2 1.0
CB B:ASP67 4.8 92.5 1.0
OD2 B:ASP65 4.9 93.5 1.0

Calcium binding site 4 out of 7 in 6tz6

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Calcium binding site 4 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


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 Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca200

b:61.5
occ:1.00
 OD1 E:ASP106 2.4 76.3 1.0
O E:HOH304 2.4 53.0 1.0
OE2 E:GLU113 2.4 64.9 1.0
O E:TYR108 2.5 76.5 1.0
OE1 E:GLU113 2.5 69.3 1.0
OD1 E:ASP104 2.6 74.9 1.0
CD E:GLU113 2.7 63.7 1.0
OD1 E:ASP102 2.8 63.0 1.0
CG E:ASP106 3.0 75.4 1.0
OD2 E:ASP106 3.1 76.7 1.0
CG E:ASP104 3.3 76.7 1.0
OD2 E:ASP104 3.4 76.7 1.0
C E:TYR108 3.6 73.9 1.0
CG E:GLU113 4.0 63.9 1.0
CG E:ASP102 4.0 65.6 1.0
N E:GLY110 4.2 58.3 1.0
CB E:ASP106 4.3 69.6 1.0
CA E:TYR108 4.4 76.3 1.0
N E:TYR108 4.4 80.9 1.0
N E:ILE109 4.5 73.0 1.0
CB E:TYR108 4.5 76.1 1.0
CA E:ILE109 4.6 67.9 1.0
N E:ASP106 4.6 78.8 1.0
OD2 E:ASP102 4.7 63.2 1.0
CB E:ASP104 4.7 76.6 1.0
N E:ASP104 4.7 66.7 1.0
CA E:ASP102 4.8 66.8 1.0
C E:ILE109 4.9 69.3 1.0
CB E:ASP102 4.9 60.3 1.0
CB E:GLU113 4.9 61.9 1.0
N E:ILE103 4.9 62.2 1.0
CA E:ASP106 5.0 69.3 1.0

Calcium binding site 5 out of 7 in 6tz6

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Calcium binding site 5 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca201

b:67.7
occ:1.00
 OD1 E:ASP147 2.3 85.5 1.0
O E:LYS149 2.3 55.6 1.0
OD1 E:ASP145 2.4 93.3 1.0
OE1 E:GLU154 2.4 63.6 1.0
OD1 E:ASP143 2.4 67.8 1.0
OE2 E:GLU154 2.6 62.9 1.0
CD E:GLU154 2.8 62.9 1.0
CG E:ASP147 3.0 84.7 1.0
CG E:ASP145 3.2 92.8 1.0
OD2 E:ASP147 3.2 85.6 1.0
OD2 E:ASP145 3.3 97.0 1.0
C E:LYS149 3.4 63.6 1.0
CG E:ASP143 3.6 64.5 1.0
CA E:LEU150 4.2 60.5 1.0
N E:LEU150 4.2 62.8 1.0
CG E:GLU154 4.3 65.8 1.0
CB E:ASP147 4.3 83.2 1.0
N E:LYS149 4.3 65.6 1.0
N E:ASN151 4.4 73.0 1.0
CA E:ASP143 4.4 58.8 1.0
CB E:ASP143 4.4 57.2 1.0
OD2 E:ASP143 4.4 67.8 1.0
N E:ASP147 4.4 78.1 1.0
ND2 E:ASN151 4.4 69.4 1.0
N E:ASP145 4.4 78.4 1.0
CA E:LYS149 4.5 62.1 1.0
CB E:ASP145 4.5 86.0 1.0
N E:LEU144 4.7 72.3 1.0
CG E:ASN151 4.7 71.7 1.0
C E:LEU150 4.7 66.5 1.0
C E:ASP143 4.8 68.7 1.0
N E:GLY146 4.8 77.8 1.0
CA E:ASP147 4.8 80.1 1.0
CA E:ASP145 4.8 80.1 1.0
CD2 E:LEU150 4.9 58.9 1.0
N E:GLY148 4.9 69.5 1.0
C E:ASP145 4.9 78.4 1.0

Calcium binding site 6 out of 7 in 6tz6

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Calcium binding site 6 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca202

b:87.9
occ:1.00
 OD1 E:ASP69 2.3 89.1 1.0
OE1 E:GLU76 2.4 83.4 1.0
OD1 E:ASP67 2.5 95.9 1.0
O E:SER71 2.5 87.6 1.0
OD1 E:ASP65 2.7 97.4 1.0
OE2 E:GLU76 2.8 80.5 1.0
CD E:GLU76 2.9 81.2 1.0
CG E:ASP69 3.1 89.4 1.0
CG E:ASP67 3.4 93.3 1.0
OD2 E:ASP69 3.5 89.5 1.0
C E:SER71 3.7 85.8 1.0
OD2 E:ASP67 3.7 95.4 1.0
CG E:ASP65 3.8 97.6 1.0
N E:ASP73 4.1 0.4 1.0
CB E:ASP73 4.4 1.0 1.0
CB E:ASP69 4.4 82.8 1.0
CG E:GLU76 4.4 77.1 1.0
N E:SER71 4.5 87.8 1.0
CA E:ILE72 4.5 88.5 1.0
N E:ILE72 4.5 84.1 1.0
OD2 E:ASP65 4.6 98.8 1.0
N E:ASP69 4.6 84.7 1.0
CA E:SER71 4.7 89.7 1.0
CA E:ASP65 4.7 98.0 1.0
C E:ILE72 4.7 94.8 1.0
CB E:ASP67 4.7 92.2 1.0
CB E:ASP65 4.8 97.3 1.0
N E:ASP67 4.8 92.4 1.0
CA E:ASP73 4.8 0.7 1.0

Calcium binding site 7 out of 7 in 6tz6

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Calcium binding site 7 out of 7 in the Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca203

b:80.0
occ:1.00
 O E:GLN39 2.3 83.6 1.0
OG E:SER37 2.4 89.0 1.0
OD1 E:ASP35 2.5 0.8 1.0
OE1 E:GLU44 2.6 90.4 1.0
O E:HOH302 2.7 46.2 1.0
OE2 E:GLU44 3.1 88.9 1.0
O E:HOH303 3.2 48.5 1.0
CD E:GLU44 3.3 88.2 1.0
CG E:ASP35 3.3 98.9 1.0
OD2 E:ASP35 3.4 97.9 1.0
C E:GLN39 3.5 82.7 1.0
CB E:SER37 3.6 82.7 1.0
N E:SER37 4.0 83.8 1.0
N E:GLN39 4.1 86.4 1.0
CA E:SER37 4.2 83.8 1.0
O E:ILE40 4.2 92.3 1.0
C E:ILE40 4.4 87.8 1.0
CA E:GLN39 4.4 83.3 1.0
N E:ILE40 4.5 89.1 1.0
N E:GLY38 4.5 88.4 1.0
C E:SER37 4.5 91.1 1.0
CA E:ILE40 4.5 86.8 1.0
CB E:ASP41 4.7 85.6 1.0
CB E:ASP35 4.7 96.7 1.0
N E:GLY36 4.8 81.3 1.0
CG E:GLU44 4.8 82.1 1.0
N E:ASP35 4.8 78.7 1.0

Reference:

P.R.Juvvadi, D.Fox 3Rd, B.G.Bobay, M.J.Hoy, S.M.C.Gobeil, R.A.Venters, Z.Chang, J.J.Lin, A.F.Averette, D.C.Cole, B.C.Barrington, J.D.Wheaton, M.Ciofani, M.Trzoss, X.Li, S.C.Lee, Y.L.Chen, M.Mutz, L.D.Spicer, M.A.Schumacher, J.Heitman, W.J.Steinbach. Harnessing Calcineurin-FK506-FKBP12 Crystal Structures From Invasive Fungal Pathogens to Develop Antifungal Agents. Nat Commun V. 10 4275 2019.
ISSN: ESSN 2041-1723
PubMed: 31537789
DOI: 10.1038/S41467-019-12199-1
Page generated: Tue Jul 16 15:35:22 2024

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