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Calcium in PDB 1tco: Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus)

Enzymatic activity of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus)

All present enzymatic activity of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus):
3.1.3.16; 5.2.1.8;

Protein crystallography data

The structure of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus), PDB code: 1tco was solved by J.P.Griffith, J.L.Kim, E.E.Kim, M.D.Sintchak, J.A.Thomson, M.J.Fitzgibbon, M.A.Fleming, P.R.Caron, K.Hsiao, M.A.Navia, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 90.050, 94.430, 116.760, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 28.2

Other elements in 1tco:

The structure of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus) 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 Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus) (pdb code 1tco). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus), PDB code: 1tco:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 1tco

Go back to Calcium Binding Sites List in 1tco
Calcium binding site 1 out of 4 in the Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca501

b:48.9
occ:1.00
 OG B:SER34 2.7 44.6 1.0
OD1 B:ASP32 2.8 71.0 1.0
OE2 B:GLU41 2.8 61.4 1.0
OE1 B:GLU41 2.9 60.5 1.0
OD1 B:ASP30 2.9 45.4 1.0
O B:SER36 3.0 40.9 1.0
CD B:GLU41 3.2 59.6 1.0
O B:ASP30 3.3 48.8 1.0
CG B:ASP32 3.5 67.6 1.0
C B:SER36 3.6 39.5 1.0
OD2 B:ASP32 3.7 69.8 1.0
CA B:LEU37 3.8 36.3 1.0
CB B:SER34 3.9 48.5 1.0
N B:SER34 3.9 51.5 1.0
N B:LEU37 4.0 38.4 1.0
OE1 B:GLU68 4.1 56.4 1.0
CG B:ASP30 4.2 47.1 1.0
C B:ASP30 4.2 48.0 1.0
CA B:SER34 4.4 49.4 1.0
N B:SER36 4.4 42.9 1.0
CA B:ASP30 4.5 46.1 1.0
N B:SER38 4.6 40.8 1.0
CA B:SER36 4.6 40.7 1.0
CD1 B:LEU37 4.6 32.2 1.0
N B:ASP32 4.6 52.7 1.0
N B:GLY35 4.6 45.8 1.0
N B:ASN33 4.6 54.0 1.0
C B:LEU37 4.7 37.7 1.0
CG B:GLU41 4.7 58.6 1.0
CB B:ASP32 4.7 62.1 1.0
C B:SER34 4.8 48.7 1.0
O B:HOH614 4.9 41.3 1.0
CA B:ASP32 5.0 55.5 1.0
CB B:LEU37 5.0 33.6 1.0
CB B:ASP30 5.0 46.2 1.0
CB B:SER36 5.0 41.0 1.0
C B:ASP32 5.0 54.8 1.0

Calcium binding site 2 out of 4 in 1tco

Go back to Calcium Binding Sites List in 1tco
Calcium binding site 2 out of 4 in the Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca502

b:40.1
occ:1.00
 O B:GLU68 2.4 40.8 1.0
OD1 B:ASP62 2.6 43.3 1.0
OD1 B:ASN66 2.7 37.2 1.0
OD1 B:ASP64 2.7 46.5 1.0
OE1 B:GLU73 2.8 34.5 1.0
OE2 B:GLU73 2.8 34.3 1.0
OD2 B:ASP64 2.9 44.1 1.0
CG B:ASP64 3.0 44.4 1.0
CD B:GLU73 3.1 31.9 1.0
CG B:ASN66 3.4 37.2 1.0
O B:HOH596 3.4 39.0 1.0
C B:GLU68 3.6 40.8 1.0
CG B:ASP62 3.7 41.0 1.0
OD2 B:ASP70 3.9 36.6 1.0
N B:ASN66 3.9 35.0 1.0
ND2 B:ASN66 4.0 36.9 1.0
N B:GLU68 4.2 40.7 1.0
CB B:ASP64 4.3 42.0 1.0
CA B:ASP62 4.3 33.3 1.0
CB B:ASN66 4.4 36.6 1.0
N B:ASP64 4.4 38.1 1.0
CA B:GLU68 4.4 42.1 1.0
N B:ASP70 4.5 33.9 1.0
CA B:ASN66 4.5 34.8 1.0
N B:GLY65 4.5 36.3 1.0
CB B:ASP62 4.5 36.0 1.0
N B:VAL69 4.5 37.8 1.0
OD2 B:ASP62 4.6 42.5 1.0
CA B:VAL69 4.6 36.9 1.0
CG B:GLU73 4.6 30.9 1.0
C B:ASP62 4.6 34.4 1.0
CA B:ASP64 4.7 39.0 1.0
C B:ASN66 4.7 34.7 1.0
C B:ASP64 4.7 37.4 1.0
CG B:ASP70 4.7 32.1 1.0
N B:GLY67 4.8 36.0 1.0
CB B:GLU68 4.9 45.3 1.0
O B:ASP62 5.0 36.0 1.0

Calcium binding site 3 out of 4 in 1tco

Go back to Calcium Binding Sites List in 1tco
Calcium binding site 3 out of 4 in the Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca503

b:32.0
occ:1.00
 O B:TYR105 2.4 29.9 1.0
OE1 B:GLU110 2.6 33.5 1.0
OD1 B:ASP101 2.7 39.5 1.0
OE2 B:GLU110 2.7 34.9 1.0
OD1 B:ASP103 2.7 37.2 1.0
OD1 B:ASP99 2.8 34.4 1.0
O B:HOH619 3.0 51.1 1.0
CD B:GLU110 3.0 34.1 1.0
CG B:ASP101 3.4 38.3 1.0
CG B:ASP103 3.5 38.8 1.0
C B:TYR105 3.5 29.3 1.0
OD2 B:ASP101 3.6 38.6 1.0
CG B:ASP99 3.9 34.1 1.0
OD2 B:ASP103 4.0 39.9 1.0
N B:TYR105 4.2 29.2 1.0
N B:ASP101 4.3 35.7 1.0
CA B:TYR105 4.3 29.6 1.0
N B:ASP103 4.3 32.7 1.0
CG B:GLU110 4.5 33.0 1.0
N B:ILE106 4.5 28.7 1.0
O B:HOH552 4.5 36.1 1.0
N B:SER107 4.5 30.0 1.0
CB B:ASP103 4.6 35.7 1.0
CA B:ILE106 4.6 27.8 1.0
CB B:ASP101 4.6 36.0 1.0
CA B:ASP99 4.6 33.1 1.0
OD2 B:ASP99 4.7 32.9 1.0
CB B:TYR105 4.7 29.0 1.0
CA B:ASP101 4.7 35.5 1.0
C B:ASP99 4.8 34.9 1.0
N B:MET100 4.8 36.9 1.0
N B:LYS102 4.8 35.2 1.0
CB B:ASP99 4.8 34.5 1.0
CA B:ASP103 4.8 32.8 1.0
C B:ASP101 4.8 36.6 1.0
OG B:SER107 4.9 29.9 1.0

Calcium binding site 4 out of 4 in 1tco

Go back to Calcium Binding Sites List in 1tco
Calcium binding site 4 out of 4 in the Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Ternary Complex of A Calcineurin A Fragment, Calcineurin B, FKBP12 and the Immunosuppressant Drug FK506 (Tacrolimus) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca504

b:27.6
occ:1.00
 OD1 B:ASP144 2.5 36.8 1.0
OD1 B:ASP140 2.6 35.1 1.0
OE2 B:GLU151 2.7 27.3 1.0
O B:ARG146 2.7 35.6 1.0
OE1 B:GLU151 2.7 28.5 1.0
OD1 B:ASP142 2.9 62.5 1.0
O B:HOH636 3.0 54.1 1.0
OD2 B:ASP142 3.0 67.0 1.0
CG B:ASP142 3.0 62.3 1.0
CD B:GLU151 3.1 25.9 1.0
O B:ASP140 3.5 38.9 1.0
CG B:ASP144 3.7 38.2 1.0
CG B:ASP140 3.8 33.6 1.0
C B:ARG146 3.8 35.0 1.0
N B:ASP144 4.0 38.7 1.0
C B:ASP140 4.0 36.2 1.0
CA B:ASP140 4.1 33.5 1.0
N B:GLY143 4.1 45.2 1.0
N B:ASP142 4.2 47.4 1.0
CB B:ASP142 4.2 57.2 1.0
N B:ARG146 4.2 34.1 1.0
CA B:ASP142 4.4 50.9 1.0
OD2 B:ASP144 4.4 40.2 1.0
C B:ASP142 4.4 47.9 1.0
CB B:ASP140 4.5 33.5 1.0
N B:GLY145 4.5 32.1 1.0
CG B:GLU151 4.6 26.0 1.0
CA B:ASP144 4.6 36.6 1.0
CA B:ILE147 4.7 29.3 1.0
N B:ILE147 4.7 32.3 1.0
CA B:ARG146 4.7 35.6 1.0
C B:GLY143 4.7 39.7 1.0
CB B:ASP144 4.7 37.0 1.0
N B:SER148 4.7 31.1 1.0
OD2 B:ASP140 4.7 35.4 1.0
C B:ASP144 4.8 34.8 1.0
CA B:GLY143 4.9 41.1 1.0
N B:LYS141 5.0 38.0 1.0

Reference:

J.P.Griffith, J.L.Kim, E.E.Kim, M.D.Sintchak, J.A.Thomson, M.J.Fitzgibbon, M.A.Fleming, P.R.Caron, K.Hsiao, M.A.Navia. X-Ray Structure of Calcineurin Inhibited By the Immunophilin-Immunosuppressant FKBP12-FK506 Complex. Cell(Cambridge,Mass.) V. 82 507 1995.
ISSN: ISSN 0092-8674
PubMed: 7543369
DOI: 10.1016/0092-8674(95)90439-5
Page generated: Thu Jul 11 22:59:30 2024

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