Calcium in PDB 4ora: Crystal Structure of A Human Calcineurin Mutant

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

The structure of Crystal Structure of A Human Calcineurin Mutant, PDB code: 4ora 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)	46.99 / 2.75
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	108.203, 108.203, 284.534, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 24.9

The structure of Crystal Structure of A Human Calcineurin Mutant 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 A Human Calcineurin Mutant (pdb code 4ora). 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 A Human Calcineurin Mutant, PDB code: 4ora:
Jump to Calcium binding site number: 1; 2; 3; 4;

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


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 A Human Calcineurin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:57.7 occ:1.00 O B:SER36 2.7 43.8 1.0 OD1 B:ASP32 2.8 76.0 1.0 OE2 B:GLU41 2.9 46.4 1.0 OD1 B:ASP30 2.9 49.8 1.0 OE1 B:GLU41 2.9 62.5 1.0 OG B:SER34 3.0 55.2 1.0 CD B:GLU41 3.3 55.3 1.0 O B:HOH311 3.3 23.7 1.0 OD2 B:ASP32 3.5 72.4 1.0 CG B:ASP32 3.5 71.8 1.0 C B:SER36 3.6 37.7 1.0 CB B:SER34 3.7 52.1 1.0 CG B:ASP30 4.1 50.5 1.0 OE1 B:GLU68 4.1 57.1 1.0 CA B:LEU37 4.3 41.4 1.0 N B:LEU37 4.3 38.9 1.0 N B:SER34 4.3 52.2 1.0 N B:SER38 4.3 38.8 1.0 N B:SER36 4.3 42.4 1.0 CA B:SER36 4.5 37.1 1.0 CA B:SER34 4.5 47.8 1.0 OD2 B:ASP30 4.6 45.2 1.0 CB B:SER36 4.7 37.2 1.0 C B:LEU37 4.7 41.5 1.0 CG B:GLU41 4.8 46.8 1.0 CB B:SER38 4.9 43.2 1.0 N B:GLY35 4.9 43.7 1.0 OG B:SER38 4.9 45.9 1.0 CB B:ASP32 5.0 64.6 1.0 C B:SER34 5.0 48.6 1.0 CD B:GLU68 5.0 49.3 1.0

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


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 A Human Calcineurin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:42.1 occ:1.00 O B:GLU68 2.6 34.1 1.0 OE1 B:GLU73 2.7 29.2 1.0 OD1 B:ASN66 2.8 44.4 1.0 OD1 B:ASP64 2.8 36.8 1.0 OE2 B:GLU73 2.9 34.2 1.0 OD1 B:ASP62 2.9 37.3 1.0 O B:HOH309 3.0 23.7 1.0 CD B:GLU73 3.2 34.4 1.0 OD2 B:ASP64 3.3 42.3 1.0 CG B:ASP64 3.3 43.8 1.0 CG B:ASN66 3.4 41.8 1.0 C B:GLU68 3.7 35.7 1.0 ND2 B:ASN66 3.8 36.1 1.0 CG B:ASP62 3.9 34.6 1.0 OD2 B:ASP70 4.0 39.8 1.0 N B:ASN66 4.1 36.1 1.0 N B:GLU68 4.3 34.4 1.0 CA B:ASP62 4.3 30.5 1.0 CB B:ASP62 4.5 29.8 1.0 CB B:ASN66 4.5 36.7 1.0 N B:ASP70 4.5 30.3 1.0 CA B:VAL69 4.5 30.3 1.0 CA B:GLU68 4.5 32.9 1.0 N B:VAL69 4.5 35.2 1.0 N B:GLY65 4.6 34.8 1.0 N B:ASP64 4.6 30.5 1.0 CB B:ASP64 4.6 31.9 1.0 CG B:GLU73 4.6 28.4 1.0 CA B:ASN66 4.6 35.9 1.0 C B:ASP62 4.7 29.2 1.0 N B:GLY67 4.8 34.4 1.0 OD2 B:ASP62 4.8 33.3 1.0 N B:THR63 4.8 29.6 1.0 C B:ASN66 4.9 37.6 1.0 CA B:ASP64 4.9 35.0 1.0 CG B:ASP70 4.9 36.3 1.0

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


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 A Human Calcineurin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca203 b:32.9 occ:1.00 OE1 B:GLU110 2.8 26.7 1.0 OD1 B:ASP101 2.8 39.6 1.0 O B:TYR105 2.8 36.7 1.0 OD1 B:ASP99 2.9 29.1 1.0 OD1 B:ASP103 2.9 30.4 1.0 OE2 B:GLU110 2.9 52.9 1.0 O B:HOH301 2.9 35.1 1.0 CD B:GLU110 3.2 47.5 1.0 CG B:ASP103 3.3 36.4 1.0 OD2 B:ASP103 3.5 32.1 1.0 CG B:ASP101 3.5 33.4 1.0 C B:TYR105 3.6 32.4 1.0 OD2 B:ASP101 3.7 34.6 1.0 CG B:ASP99 4.1 27.5 1.0 N B:TYR105 4.2 39.5 1.0 N B:ASP103 4.3 34.7 1.0 CB B:ASP103 4.3 31.7 1.0 CA B:TYR105 4.3 32.5 1.0 CB B:TYR105 4.5 29.1 1.0 N B:ILE106 4.5 26.3 1.0 N B:ASP101 4.5 27.3 1.0 N B:SER107 4.5 26.1 1.0 CA B:ILE106 4.6 26.1 1.0 CG B:GLU110 4.7 26.6 1.0 CA B:ASP103 4.7 34.2 1.0 CB B:ASP101 4.8 27.6 1.0 CA B:ASP99 4.8 26.7 1.0 N B:LYS102 4.8 27.2 1.0 OD2 B:ASP99 4.8 26.8 1.0 OG B:SER107 4.9 26.5 1.0 N B:GLY104 4.9 27.1 1.0 CA B:ASP101 5.0 27.5 1.0 C B:ILE106 5.0 27.1 1.0 C B:ASP99 5.0 31.2 1.0 CB B:ASP99 5.0 26.7 1.0 CB B:SER107 5.0 28.5 1.0

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


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 A Human Calcineurin Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca204 b:42.6 occ:1.00 OE1 B:GLU151 2.8 44.5 1.0 OD1 B:ASP144 2.8 46.1 1.0 OE2 B:GLU151 2.8 44.8 1.0 OD1 B:ASP142 2.9 63.1 1.0 O B:ARG146 2.9 48.3 1.0 OD1 B:ASP140 2.9 47.9 1.0 O B:HOH308 3.1 23.7 1.0 CD B:GLU151 3.1 44.8 1.0 OD2 B:ASP144 3.3 53.4 1.0 CG B:ASP144 3.4 51.4 1.0 CG B:ASP142 3.7 59.6 1.0 C B:ARG146 3.8 38.4 1.0 OD2 B:ASP142 4.0 61.0 1.0 CG B:ASP140 4.0 43.7 1.0 N B:SER148 4.1 42.2 1.0 CA B:ILE147 4.3 31.0 1.0 N B:ILE147 4.4 30.8 1.0 CA B:ASP140 4.4 44.7 1.0 N B:ASP142 4.5 39.5 1.0 OG B:SER148 4.5 53.4 1.0 N B:ARG146 4.6 37.0 1.0 CB B:ASP140 4.6 38.1 1.0 CG B:GLU151 4.6 35.2 1.0 N B:ASP144 4.7 51.1 1.0 CB B:ASP144 4.7 42.3 1.0 C B:ASP140 4.7 53.3 1.0 N B:LYS141 4.7 52.8 1.0 CA B:ARG146 4.7 33.9 1.0 C B:ILE147 4.7 33.8 1.0 CB B:SER148 4.8 50.5 1.0 N B:GLY143 4.9 50.1 1.0 CG B:ARG146 4.9 37.0 1.0 CB B:ASP142 4.9 52.6 1.0 OD2 B:ASP140 4.9 45.8 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.