Calcium in PDB 1aui: Human Calcineurin Heterodimer

All present enzymatic activity of Human Calcineurin Heterodimer:
3.1.3.16;

The structure of Human Calcineurin Heterodimer, PDB code: 1aui was solved by C.R.Kissinger, H.E.Parge, D.R.Knighton, L.A.Pelletier, C.T.Lewis, A.Tempczyk, J.E.Villafranca, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.810, 104.340, 177.770, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / n/a

The structure of Human Calcineurin Heterodimer also contains other interesting chemical elements:

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

The binding sites of Calcium atom in the Human Calcineurin Heterodimer (pdb code 1aui). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Human Calcineurin Heterodimer, PDB code: 1aui:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Human Calcineurin Heterodimer


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Calcineurin Heterodimer within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca500 b:49.2 occ:1.00 OD1 B:ASP32 1.8 0.0 1.0 OE2 B:GLU41 2.3 86.9 1.0 OD1 B:ASP30 2.4 39.2 1.0 OE1 B:GLU41 2.4 0.1 1.0 O B:SER36 2.5 48.2 1.0 OG B:SER34 2.5 48.3 1.0 CD B:GLU41 2.7 43.9 1.0 CG B:ASP32 2.9 38.6 1.0 OD2 B:ASP32 3.3 0.2 1.0 CB B:SER34 3.6 61.8 1.0 C B:SER36 3.6 34.5 1.0 CG B:ASP30 3.6 46.7 1.0 N B:SER34 4.0 48.1 1.0 N B:ASP32 4.1 0.9 1.0 CB B:ASP32 4.2 89.7 1.0 CG B:GLU41 4.2 61.0 1.0 CA B:SER34 4.3 45.5 1.0 CA B:LEU37 4.3 38.0 1.0 OD2 B:ASP30 4.3 42.0 1.0 N B:LEU37 4.4 54.7 1.0 N B:SER36 4.4 60.7 1.0 OE2 B:GLU68 4.4 67.8 1.0 N B:SER38 4.5 52.1 1.0 CA B:ASP32 4.5 48.7 1.0 CA B:ASP30 4.5 54.5 1.0 C B:ASP32 4.6 65.7 1.0 N B:LEU31 4.6 0.7 1.0 CA B:SER36 4.6 53.0 1.0 N B:ASN33 4.7 52.3 1.0 CB B:ASP30 4.7 33.9 1.0 C B:ASP30 4.7 57.0 1.0 C B:LEU37 4.7 56.2 1.0 OG B:SER36 4.7 97.3 0.0 N B:GLY35 4.8 46.5 1.0 C B:SER34 4.8 47.6 1.0 OG B:SER38 4.8 48.6 1.0 CB B:SER38 5.0 79.2 1.0

Calcium binding site 2 out of 4 in the Human Calcineurin Heterodimer


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human Calcineurin Heterodimer within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:38.5 occ:1.00 O B:GLU68 2.2 25.8 1.0 OD1 B:ASN66 2.2 55.6 1.0 OD1 B:ASP64 2.3 37.4 1.0 O B:HOH585 2.4 33.4 1.0 OE1 B:GLU73 2.4 32.8 1.0 OE2 B:GLU73 2.5 29.9 1.0 OD1 B:ASP62 2.6 34.6 1.0 CD B:GLU73 2.8 32.5 1.0 CG B:ASP64 3.2 34.5 1.0 CG B:ASN66 3.3 37.7 1.0 C B:GLU68 3.4 31.1 1.0 CG B:ASP62 3.5 36.6 1.0 OD2 B:ASP64 3.6 82.1 1.0 N B:ASN66 4.0 47.4 1.0 N B:GLU68 4.1 96.3 1.0 CA B:ASP62 4.1 27.4 1.0 ND2 B:ASN66 4.1 57.6 1.0 CB B:ASP62 4.1 26.9 1.0 CB B:ASN66 4.3 48.7 1.0 N B:VAL69 4.3 32.2 1.0 N B:ASP64 4.3 45.6 1.0 CG B:GLU73 4.3 31.8 1.0 CA B:GLU68 4.4 33.9 1.0 CA B:VAL69 4.4 49.1 1.0 C B:ASP62 4.4 28.4 1.0 N B:ASP70 4.5 31.6 1.0 OD2 B:ASP62 4.5 51.3 1.0 CB B:ASP64 4.5 28.8 1.0 N B:GLY65 4.5 36.0 1.0 CA B:ASN66 4.6 64.4 1.0 N B:GLY67 4.6 46.3 1.0 N B:THR63 4.7 31.8 1.0 C B:ASN66 4.8 36.1 1.0 CA B:ASP64 4.8 44.8 1.0 C B:ASP64 4.8 58.4 1.0 C B:VAL69 4.9 37.3 1.0 O B:ASP62 4.9 30.0 1.0 CB B:GLU68 5.0 0.4 1.0

Calcium binding site 3 out of 4 in the Human Calcineurin Heterodimer


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Human Calcineurin Heterodimer within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:41.5 occ:1.00 OE2 B:GLU110 2.1 32.7 1.0 OD1 B:ASP103 2.1 67.4 1.0 O B:TYR105 2.2 37.9 1.0 OD1 B:ASP99 2.4 32.6 1.0 OE1 B:GLU110 2.5 39.1 1.0 O B:HOH755 2.5 49.2 1.0 CD B:GLU110 2.6 38.1 1.0 OD1 B:ASP101 2.9 50.3 1.0 CG B:ASP103 3.1 48.5 1.0 C B:TYR105 3.4 26.1 1.0 CG B:ASP101 3.4 42.1 1.0 OD2 B:ASP101 3.5 0.4 1.0 CG B:ASP99 3.6 35.5 1.0 OD2 B:ASP103 3.6 1.0 1.0 CG B:GLU110 4.1 22.9 1.0 CB B:ASP103 4.2 52.6 1.0 N B:ASP103 4.2 44.9 1.0 N B:ASP101 4.2 61.0 1.0 N B:TYR105 4.3 26.5 1.0 CA B:ASP99 4.3 28.6 1.0 N B:ILE106 4.3 42.4 1.0 CA B:TYR105 4.3 24.4 1.0 OD2 B:ASP99 4.4 34.6 1.0 CA B:ILE106 4.4 43.9 1.0 CB B:ASP99 4.4 26.7 1.0 N B:SER107 4.5 29.5 1.0 C B:ASP99 4.5 31.8 1.0 CB B:ASP101 4.6 0.4 1.0 CB B:TYR105 4.6 40.9 1.0 CA B:ASP103 4.7 28.2 1.0 N B:MET100 4.7 31.6 1.0 CA B:ASP101 4.7 33.6 1.0 N B:LYS102 4.7 31.7 1.0 C B:ILE106 4.8 35.1 1.0 C B:ASP101 4.8 65.0 1.0 CB B:SER107 4.8 27.1 1.0 O B:ASP99 4.9 37.3 1.0 N B:GLY104 4.9 41.9 1.0 OG B:SER107 5.0 43.5 1.0 CB B:GLU110 5.0 25.1 1.0

Calcium binding site 4 out of 4 in the Human Calcineurin Heterodimer


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Human Calcineurin Heterodimer within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca503 b:48.1 occ:1.00 OD1 B:ASP142 1.7 66.0 1.0 O B:ARG146 2.1 34.5 1.0 OD1 B:ASP144 2.3 44.4 1.0 OD1 B:ASP140 2.4 36.0 1.0 OE1 B:GLU151 2.5 43.6 1.0 OE2 B:GLU151 2.8 44.3 1.0 CG B:ASP142 2.8 0.8 1.0 O B:HOH622 2.9 37.2 1.0 CD B:GLU151 3.0 46.9 1.0 CG B:ASP144 3.3 57.9 1.0 C B:ARG146 3.3 25.8 1.0 CG B:ASP140 3.4 29.5 1.0 OD2 B:ASP142 3.5 0.1 1.0 OD2 B:ASP144 3.7 56.8 1.0 N B:ARG146 4.0 41.3 1.0 CB B:ASP142 4.1 48.4 1.0 CA B:ASP140 4.1 34.2 1.0 N B:ASP142 4.1 0.7 1.0 CB B:ASP140 4.1 28.8 1.0 N B:ILE147 4.2 49.7 1.0 CA B:ILE147 4.2 42.7 1.0 OD2 B:ASP140 4.3 48.4 1.0 N B:ASP144 4.3 61.4 1.0 CA B:ARG146 4.3 39.2 1.0 N B:SER148 4.4 36.0 1.0 CA B:ASP142 4.4 62.8 1.0 CB B:ASP144 4.5 41.5 1.0 CG B:GLU151 4.5 31.8 1.0 C B:ASP140 4.5 37.7 1.0 CG B:ARG146 4.6 43.2 1.0 N B:GLY145 4.6 50.7 1.0 N B:LYS141 4.6 45.5 1.0 N B:GLY143 4.7 64.7 1.0 CA B:ASP144 4.7 52.5 1.0 O B:HOH793 4.7 52.6 1.0 CD1 B:ILE147 4.8 34.0 1.0 C B:ILE147 4.8 31.1 1.0 C B:ASP142 4.8 36.6 1.0 C B:ASP144 4.9 32.2 1.0

C.R.Kissinger, H.E.Parge, D.R.Knighton, C.T.Lewis, L.A.Pelletier, A.Tempczyk, V.J.Kalish, K.D.Tucker, R.E.Showalter, E.W.Moomaw, L.N.Gastinel, N.Habuka, X.Chen, F.Maldonado, J.E.Barker, R.Bacquet, J.E.Villafranca. Crystal Structures of Human Calcineurin and the Human FKBP12-FK506-Calcineurin Complex. Nature V. 378 641 1995.
ISSN: ISSN 0028-0836
PubMed: 8524402
DOI: 10.1038/378641A0