Calcium in PDB 4orc: Crytal Structure of Mammalian Calcineurin

All present enzymatic activity of Crytal Structure of Mammalian Calcineurin:
3.1.3.16;

The structure of Crytal Structure of Mammalian Calcineurin, PDB code: 4orc was solved by L.Ma, S.J.Li, J.Wang, J.W.Wu, Z.X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.54 / 2.70
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	110.200, 110.200, 282.488, 90.00, 90.00, 120.00
R / Rfree (%)	21.5 / 26

The structure of Crytal Structure of Mammalian Calcineurin also contains other interesting chemical elements:

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

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

Calcium binding site 1 out of 4 in the Crytal Structure of Mammalian Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crytal Structure of Mammalian Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca500 b:46.1 occ:1.00 OD1 B:ASP30 2.4 32.1 1.0 OD1 B:ASP32 2.5 52.0 1.0 O B:SER36 2.6 39.0 1.0 OG B:SER34 2.7 37.1 1.0 OE2 B:GLU41 2.7 39.5 1.0 OE1 B:GLU41 2.9 38.0 1.0 CD B:GLU41 3.1 39.6 1.0 CG B:ASP32 3.3 52.1 1.0 OD2 B:ASP32 3.4 48.0 1.0 C B:SER36 3.6 37.2 1.0 CG B:ASP30 3.6 33.5 1.0 CB B:SER34 3.8 35.5 1.0 OE1 B:GLU68 4.1 45.5 1.0 OD2 B:ASP30 4.2 34.7 1.0 N B:LEU37 4.2 27.0 1.0 N B:SER38 4.2 28.8 1.0 CA B:LEU37 4.2 26.3 1.0 N B:SER34 4.4 37.9 1.0 N B:SER36 4.5 39.1 1.0 CG B:GLU41 4.5 39.6 1.0 CA B:SER36 4.5 35.3 1.0 CA B:SER34 4.6 34.1 1.0 N B:ASP32 4.6 52.0 1.0 CB B:ASP32 4.7 52.3 1.0 C B:LEU37 4.7 28.3 1.0 CB B:ASP30 4.8 31.5 1.0 CA B:ASP30 4.8 33.9 1.0 CB B:SER38 4.9 27.5 1.0 N B:LEU31 4.9 36.4 1.0 N B:GLY35 5.0 33.4 1.0

Calcium binding site 2 out of 4 in the Crytal Structure of Mammalian Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crytal Structure of Mammalian Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca501 b:33.8 occ:1.00 O B:GLU68 2.6 30.7 1.0 OD1 B:ASP64 2.7 34.2 1.0 OD1 B:ASP62 2.8 31.0 1.0 ND2 B:ASN66 2.8 32.8 1.0 OE1 B:GLU73 2.8 20.9 1.0 OE2 B:GLU73 2.8 20.8 1.0 OD2 B:ASP64 3.1 32.6 1.0 CD B:GLU73 3.2 20.6 1.0 CG B:ASP64 3.2 33.2 1.0 CG B:ASN66 3.4 36.1 1.0 C B:GLU68 3.5 34.6 1.0 OD1 B:ASN66 3.7 37.1 1.0 CG B:ASP62 3.9 31.1 1.0 OD2 B:ASP70 4.1 33.9 1.0 N B:ASP70 4.2 33.0 1.0 CA B:VAL69 4.3 22.3 1.0 N B:VAL69 4.3 23.9 1.0 N B:GLU68 4.3 38.8 1.0 CB B:ASN66 4.4 31.6 1.0 N B:ASN66 4.4 34.0 1.0 CA B:GLU68 4.5 36.0 1.0 CA B:ASP62 4.5 27.6 1.0 CG B:ASP70 4.5 31.3 1.0 CB B:ASP62 4.6 28.3 1.0 CB B:ASP64 4.6 30.8 1.0 CG B:GLU73 4.6 20.1 1.0 N B:ASP64 4.7 29.9 1.0 C B:VAL69 4.7 22.2 1.0 OD2 B:ASP62 4.8 31.8 1.0 CA B:ASN66 4.8 32.6 1.0 C B:ASP62 4.9 29.9 1.0 N B:GLY67 4.9 31.6 1.0 N B:THR63 4.9 27.2 1.0 OD1 B:ASP70 5.0 29.5 1.0 CB B:ASP70 5.0 28.2 1.0

Calcium binding site 3 out of 4 in the Crytal Structure of Mammalian Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crytal Structure of Mammalian Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:25.1 occ:1.00 O B:TYR105 2.6 26.4 1.0 OD1 B:ASP99 2.7 22.0 1.0 OE2 B:GLU110 2.8 27.3 1.0 OD1 B:ASP103 2.8 24.3 1.0 OD1 B:ASP101 2.8 27.7 1.0 OE1 B:GLU110 2.8 27.8 1.0 O B:HOH604 3.0 23.3 1.0 CD B:GLU110 3.1 27.2 1.0 CG B:ASP103 3.3 24.9 1.0 CG B:ASP101 3.3 26.6 1.0 OD2 B:ASP103 3.4 25.5 1.0 OD2 B:ASP101 3.5 27.6 1.0 C B:TYR105 3.8 25.9 1.0 CG B:ASP99 3.9 22.6 1.0 N B:ASP103 4.3 24.3 1.0 N B:TYR105 4.3 30.3 1.0 N B:ASP101 4.4 26.2 1.0 CB B:ASP101 4.4 23.9 1.0 CB B:ASP103 4.5 24.5 1.0 CG B:GLU110 4.5 23.8 1.0 CA B:TYR105 4.5 27.6 1.0 N B:LYS102 4.6 19.1 1.0 OD2 B:ASP99 4.6 22.6 1.0 N B:SER107 4.7 20.6 1.0 N B:ILE106 4.7 19.2 1.0 CA B:ILE106 4.7 18.8 1.0 CA B:ASP101 4.7 23.9 1.0 CB B:TYR105 4.7 30.3 1.0 OG B:SER107 4.8 20.2 1.0 CA B:ASP99 4.8 21.9 1.0 CA B:ASP103 4.8 24.6 1.0 C B:ASP99 4.8 21.7 1.0 C B:ASP101 4.9 26.7 1.0 N B:GLY104 4.9 24.0 1.0 CB B:ASP99 4.9 22.3 1.0 N B:MET100 5.0 28.4 1.0

Calcium binding site 4 out of 4 in the Crytal Structure of Mammalian Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crytal Structure of Mammalian Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca503 b:27.3 occ:1.00 O B:ARG146 2.7 28.2 1.0 OE1 B:GLU151 2.8 29.1 1.0 OD1 B:ASP144 2.8 45.7 1.0 OE2 B:GLU151 2.8 34.7 1.0 OD1 B:ASP142 2.8 41.9 1.0 OD1 B:ASP140 2.9 32.3 1.0 CD B:GLU151 3.1 32.5 1.0 CG B:ASP142 3.3 45.5 1.0 CG B:ASP144 3.4 45.6 1.0 OD2 B:ASP142 3.4 46.4 1.0 OD2 B:ASP144 3.5 42.5 1.0 C B:ARG146 3.8 26.5 1.0 CG B:ASP140 3.8 31.8 1.0 N B:ASP142 4.2 39.0 1.0 CA B:ASP140 4.4 30.7 1.0 N B:LYS141 4.4 46.6 1.0 N B:ASP144 4.4 44.4 1.0 CB B:ASP142 4.5 44.4 1.0 CB B:ASP140 4.5 29.1 1.0 N B:ARG146 4.5 27.1 1.0 N B:SER148 4.6 28.2 1.0 CA B:ILE147 4.6 25.9 1.0 N B:ILE147 4.6 24.4 1.0 OD2 B:ASP140 4.6 31.4 1.0 CG B:GLU151 4.6 29.5 1.0 CB B:ASP144 4.6 41.9 1.0 CA B:ASP142 4.7 41.5 1.0 C B:ASP140 4.7 35.2 1.0 N B:GLY143 4.7 43.5 1.0 CA B:ARG146 4.7 24.6 1.0 CG B:ARG146 4.8 29.5 1.0 C B:ASP142 4.9 44.0 1.0 OG B:SER148 4.9 29.2 1.0 CA B:ASP144 5.0 44.1 1.0

S.J.Li, L.Ma, J.Wang, C.Lu, J.Wang, J.W.Wu, Z.X.Wang. Cooperative Autoinhibition and Multi-Level Activation Mechanisms of Calcineurin To Be Published.