Calcium in PDB 4or9: Crystal Structure of Human Calcineurin

All present enzymatic activity of Crystal Structure of Human Calcineurin:
3.1.3.16;

The structure of Crystal Structure of Human Calcineurin, PDB code: 4or9 was solved by 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)	47.78 / 2.23
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	110.871, 110.871, 282.731, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 21.5

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

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

The binding sites of Calcium atom in the Crystal Structure of Human Calcineurin (pdb code 4or9). 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 Human Calcineurin, PDB code: 4or9:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Human Calcineurin


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 Human Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:79.5 occ:1.00 OD1 B:ASP30 2.5 62.3 1.0 O B:SER36 2.6 68.2 1.0 OD1 B:ASP32 2.8 64.6 1.0 OE2 B:GLU41 2.8 65.9 1.0 OE1 B:GLU41 2.8 64.5 1.0 O B:HOH353 2.9 30.0 1.0 OG B:SER34 3.0 60.8 1.0 CD B:GLU41 3.1 61.4 1.0 CG B:ASP32 3.5 66.5 1.0 OD2 B:ASP32 3.5 62.7 1.0 C B:SER36 3.6 64.5 1.0 CG B:ASP30 3.7 56.4 1.0 CB B:SER34 3.8 63.2 1.0 N B:SER34 4.2 66.2 1.0 CA B:LEU37 4.3 52.6 1.0 N B:SER38 4.4 49.3 1.0 OD2 B:ASP30 4.4 52.5 1.0 N B:LEU37 4.4 61.3 1.0 N B:SER36 4.4 56.4 1.0 CA B:SER36 4.5 59.2 1.0 CG B:GLU41 4.5 57.8 1.0 CA B:SER34 4.6 60.4 1.0 OE1 B:GLU68 4.6 66.0 1.0 CA B:ASP30 4.6 52.2 1.0 CB B:ASP30 4.7 52.2 1.0 N B:ASP32 4.7 72.8 1.0 N B:LEU31 4.8 59.7 1.0 C B:LEU37 4.8 49.4 1.0 CB B:ASP32 4.8 73.5 1.0 CB B:SER36 4.9 63.8 1.0 C B:ASP30 4.9 56.5 1.0 N B:ASN33 4.9 71.0 1.0 C B:SER34 5.0 60.0 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Human Calcineurin


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 Human Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:0.9 occ:1.00 O B:GLU68 2.2 44.2 1.0 OD1 B:ASP62 2.3 63.8 1.0 OD1 B:ASP64 2.4 62.0 1.0 OE1 B:GLU73 2.6 45.7 1.0 OD1 B:ASN66 2.6 42.7 1.0 O B:HOH354 2.6 30.0 1.0 OE2 B:GLU73 2.6 44.7 1.0 CD B:GLU73 3.0 44.5 1.0 CG B:ASP64 3.2 57.4 1.0 C B:GLU68 3.3 41.5 1.0 OD2 B:ASP64 3.3 56.5 1.0 CG B:ASN66 3.4 47.1 1.0 CG B:ASP62 3.5 48.9 1.0 ND2 B:ASN66 3.8 48.5 1.0 N B:VAL69 4.2 40.3 1.0 N B:GLU68 4.2 47.8 1.0 CB B:ASP62 4.2 47.2 1.0 CA B:VAL69 4.3 37.1 1.0 N B:ASP70 4.3 42.7 1.0 N B:ASN66 4.3 51.7 1.0 CA B:GLU68 4.3 48.5 1.0 CA B:ASP62 4.3 51.6 1.0 OD2 B:ASP62 4.4 53.7 1.0 CG B:GLU73 4.5 38.3 1.0 CB B:ASP64 4.5 55.4 1.0 CB B:ASN66 4.6 51.4 1.0 N B:ASP64 4.6 49.2 1.0 N B:GLY65 4.7 52.6 1.0 OD2 B:ASP70 4.7 62.5 1.0 C B:VAL69 4.7 41.3 1.0 C B:ASP62 4.8 54.3 1.0 CG B:ASP70 4.8 54.6 1.0 CA B:ASN66 4.8 56.9 1.0 CA B:ASP64 4.9 54.6 1.0 CB B:GLU68 4.9 54.2 1.0 N B:GLY67 4.9 55.2 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Human Calcineurin


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 Human Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca203 b:50.2 occ:1.00 O B:TYR105 2.6 54.3 1.0 OD1 B:ASP99 2.6 38.9 1.0 OD1 B:ASP101 2.8 48.0 1.0 OE2 B:GLU110 2.8 52.5 1.0 OD1 B:ASP103 2.8 42.9 1.0 OE1 B:GLU110 2.9 53.9 1.0 O B:HOH306 2.9 55.4 1.0 CD B:GLU110 3.2 49.1 1.0 CG B:ASP103 3.4 54.0 1.0 CG B:ASP101 3.5 57.8 1.0 C B:TYR105 3.7 55.0 1.0 OD2 B:ASP103 3.7 55.9 1.0 CG B:ASP99 3.8 48.7 1.0 OD2 B:ASP101 3.8 59.1 1.0 N B:TYR105 4.2 52.5 1.0 N B:ASP103 4.2 47.4 1.0 N B:ASP101 4.3 42.6 1.0 CA B:ASP99 4.4 41.6 1.0 CA B:TYR105 4.4 54.0 1.0 N B:SER107 4.5 41.5 1.0 C B:ASP99 4.5 43.4 1.0 OD2 B:ASP99 4.5 55.3 1.0 CB B:ASP103 4.5 47.4 1.0 N B:ILE106 4.6 51.2 1.0 N B:LYS102 4.6 41.0 1.0 CA B:ILE106 4.6 42.5 1.0 CB B:ASP99 4.6 41.7 1.0 CG B:GLU110 4.6 41.5 1.0 N B:MET100 4.6 40.8 1.0 CB B:ASP101 4.7 48.8 1.0 CA B:ASP103 4.8 49.5 1.0 CA B:ASP101 4.8 45.8 1.0 CB B:TYR105 4.8 55.1 1.0 C B:ASP101 4.8 41.0 1.0 N B:GLY104 4.9 48.0 1.0 OG B:SER107 4.9 52.4 1.0 C B:ILE106 5.0 44.6 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Human Calcineurin


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 Human Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca204 b:65.4 occ:1.00 OD1 B:ASP144 2.7 59.5 1.0 O B:ARG146 2.8 50.5 1.0 OD1 B:ASP140 2.8 56.6 1.0 OE1 B:GLU151 2.8 55.5 1.0 OE2 B:GLU151 2.9 63.6 1.0 O B:HOH309 3.0 71.4 1.0 OD1 B:ASP142 3.0 89.9 1.0 OD2 B:ASP142 3.2 89.8 1.0 CD B:GLU151 3.2 57.5 1.0 CG B:ASP142 3.3 91.2 1.0 CG B:ASP144 3.4 69.9 1.0 OD2 B:ASP144 3.6 69.0 1.0 CG B:ASP140 3.7 63.9 1.0 C B:ARG146 3.9 51.3 1.0 N B:ASP142 4.2 82.5 1.0 OD2 B:ASP140 4.3 66.2 1.0 N B:ASP144 4.5 68.5 1.0 CA B:ASP140 4.5 63.0 1.0 N B:LYS141 4.5 79.1 1.0 N B:SER148 4.5 50.9 1.0 N B:ARG146 4.6 52.4 1.0 CB B:ASP140 4.6 62.6 1.0 CB B:ASP142 4.6 86.4 1.0 N B:GLY143 4.6 73.8 1.0 CA B:ILE147 4.6 48.7 1.0 CB B:ASP144 4.7 71.6 1.0 CG B:GLU151 4.7 56.2 1.0 N B:ILE147 4.7 49.9 1.0 CA B:ASP142 4.8 82.7 1.0 C B:ASP140 4.8 71.3 1.0 CA B:ARG146 4.9 50.4 1.0 C B:ASP142 4.9 80.5 1.0 OG B:SER148 5.0 57.7 1.0 CG B:ARG146 5.0 51.7 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.