Calcium in PDB 4rjd: Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains

The structure of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains, PDB code: 4rjd was solved by M.D.Feldkamp, L.Gakhar, N.Pandey, M.A.Shea, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.23 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	24.606, 85.637, 35.341, 90.00, 93.00, 90.00
R / Rfree (%)	17.7 / 25.3

The structure of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Calcium atom in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains (pdb code 4rjd). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains, PDB code: 4rjd:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:24.8 occ:1.00 OD1 A:ASP129 2.2 27.9 1.0 OE2 A:GLU140 2.3 32.6 1.0 O A:HOH316 2.3 27.6 1.0 OD1 A:ASP133 2.3 23.4 1.0 O A:GLN135 2.3 19.3 1.0 OD1 A:ASP131 2.4 28.3 1.0 OE1 A:GLU140 2.5 29.5 1.0 CD A:GLU140 2.7 32.3 1.0 CG A:ASP131 3.2 40.2 1.0 CG A:ASP133 3.3 33.4 1.0 CG A:ASP129 3.4 31.5 1.0 OD2 A:ASP131 3.5 39.1 1.0 C A:GLN135 3.5 25.8 1.0 OD2 A:ASP133 3.7 33.9 1.0 N A:ASP133 4.1 47.5 1.0 CA A:ASP129 4.1 21.4 1.0 OD2 A:ASP129 4.1 37.2 1.0 N A:GLN135 4.2 32.5 1.0 CG A:GLU140 4.2 24.1 1.0 CB A:ASP129 4.2 26.4 1.0 N A:ASP131 4.3 31.0 1.0 CA A:VAL136 4.3 21.0 1.0 CB A:ASP133 4.4 37.8 1.0 N A:ASN137 4.4 21.6 1.0 N A:VAL136 4.4 17.6 1.0 CA A:GLN135 4.4 27.9 1.0 C A:ASP129 4.5 26.2 1.0 N A:GLY132 4.5 45.1 1.0 CB A:ASP131 4.5 35.1 1.0 N A:ILE130 4.6 26.4 1.0 CA A:ASP133 4.7 41.9 1.0 C A:ASP131 4.7 44.8 1.0 CA A:ASP131 4.7 36.5 1.0 N A:GLY134 4.8 30.9 1.0 C A:VAL136 4.8 27.1 1.0 CB A:GLN135 4.9 31.6 1.0 C A:ASP133 4.9 40.3 1.0

Calcium binding site 2 out of 4 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:18.2 occ:1.00 O A:HOH310 2.2 29.2 1.0 O A:TYR99 2.2 22.2 1.0 OD1 A:ASN97 2.3 25.3 1.0 OD1 A:ASP93 2.3 26.4 1.0 OD1 A:ASP95 2.4 31.1 1.0 OE1 A:GLU104 2.5 22.7 1.0 OE2 A:GLU104 2.5 21.5 1.0 CD A:GLU104 2.8 22.0 1.0 CG A:ASP95 3.3 37.5 1.0 CG A:ASN97 3.3 31.9 1.0 C A:TYR99 3.5 20.9 1.0 CG A:ASP93 3.5 21.5 1.0 OD2 A:ASP95 3.6 39.3 1.0 ND2 A:ASN97 4.0 35.7 1.0 N A:TYR99 4.2 16.9 1.0 N A:ASN97 4.2 23.4 1.0 N A:ASP95 4.3 29.8 1.0 CA A:TYR99 4.3 20.1 1.0 CG A:GLU104 4.3 12.7 1.0 O A:HOH335 4.3 37.5 1.0 CA A:ASP93 4.3 12.5 1.0 CB A:ASN97 4.3 26.8 1.0 OD2 A:ASP93 4.3 20.5 1.0 C A:ASP93 4.4 20.8 1.0 CB A:ASP93 4.4 17.3 1.0 N A:ILE100 4.5 21.9 1.0 CB A:ASP95 4.5 29.4 1.0 N A:LYS94 4.5 20.7 1.0 CA A:ILE100 4.5 19.3 1.0 N A:SER101 4.6 18.8 1.0 N A:GLY96 4.6 25.9 1.0 CB A:TYR99 4.7 21.9 1.0 CA A:ASN97 4.7 24.7 1.0 CA A:ASP95 4.7 30.9 1.0 O A:ASP93 4.8 23.5 1.0 N A:GLY98 4.8 26.2 1.0 C A:ASP95 4.9 26.9 1.0 C A:ASN97 4.9 30.0 1.0

Calcium binding site 3 out of 4 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:20.0 occ:1.00 O B:TYR99 2.2 21.8 1.0 O B:HOH308 2.3 31.5 1.0 OD1 B:ASP93 2.3 26.8 1.0 OD1 B:ASN97 2.3 25.8 1.0 OD1 B:ASP95 2.4 20.3 1.0 OE1 B:GLU104 2.4 18.8 1.0 OE2 B:GLU104 2.5 22.1 1.0 CD B:GLU104 2.8 22.6 1.0 CG B:ASP95 3.4 24.9 1.0 CG B:ASN97 3.4 25.0 1.0 C B:TYR99 3.5 26.2 1.0 CG B:ASP93 3.5 24.9 1.0 OD2 B:ASP95 3.8 29.7 1.0 N B:ASN97 4.1 21.8 1.0 ND2 B:ASN97 4.1 24.6 1.0 N B:TYR99 4.1 18.5 1.0 N B:ASP95 4.2 26.1 1.0 OD2 B:ASP93 4.3 30.6 1.0 CA B:ASP93 4.3 15.5 1.0 CG B:GLU104 4.3 15.4 1.0 CA B:TYR99 4.3 20.1 1.0 N B:ILE100 4.4 17.2 1.0 CB B:ASN97 4.4 26.6 1.0 CB B:ASP93 4.4 18.5 1.0 C B:ASP93 4.4 21.1 1.0 CA B:ILE100 4.5 14.8 1.0 N B:GLY96 4.5 25.0 1.0 CB B:ASP95 4.6 22.9 1.0 N B:LYS94 4.6 19.7 1.0 CA B:ASN97 4.7 30.6 1.0 N B:SER101 4.7 19.4 1.0 CA B:ASP95 4.7 26.0 1.0 O B:HOH325 4.8 33.9 1.0 C B:ASP95 4.8 23.9 1.0 CB B:TYR99 4.8 22.1 1.0 N B:GLY98 4.8 19.3 1.0 O B:ASP93 4.9 28.1 1.0 O B:HOH323 4.9 42.0 1.0 C B:ASN97 4.9 24.2 1.0

Calcium binding site 4 out of 4 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:22.6 occ:1.00 OD1 B:ASP133 2.3 23.4 1.0 OD1 B:ASP129 2.3 24.6 1.0 OD1 B:ASP131 2.4 26.3 1.0 O B:HOH302 2.4 21.1 1.0 O B:GLN135 2.4 22.7 1.0 OE1 B:GLU140 2.5 20.1 1.0 OE2 B:GLU140 2.5 26.5 1.0 CD B:GLU140 2.8 25.9 1.0 CG B:ASP133 3.1 31.7 1.0 CG B:ASP131 3.3 35.2 1.0 CG B:ASP129 3.5 20.2 1.0 OD2 B:ASP131 3.6 48.3 1.0 OD2 B:ASP133 3.6 28.6 1.0 C B:GLN135 3.6 24.4 1.0 N B:ASP133 4.1 28.9 1.0 OD2 B:ASP129 4.2 20.5 1.0 CB B:ASP133 4.2 32.3 1.0 N B:ASP131 4.2 28.2 1.0 N B:GLN135 4.3 21.0 1.0 CG B:GLU140 4.3 15.3 1.0 CA B:ASP129 4.3 18.7 1.0 CA B:VAL136 4.4 11.1 1.0 CB B:ASP129 4.4 13.5 1.0 N B:VAL136 4.4 16.4 1.0 N B:GLY132 4.4 33.2 1.0 N B:ASN137 4.5 21.5 1.0 CB B:ASP131 4.5 33.5 1.0 C B:ASP129 4.6 17.7 1.0 CA B:GLN135 4.6 24.0 1.0 CA B:ASP133 4.6 32.0 1.0 N B:ILE130 4.7 20.9 1.0 N B:GLY134 4.7 28.5 1.0 CA B:ASP131 4.7 23.3 1.0 C B:ASP131 4.8 30.5 1.0 C B:ASP133 4.9 36.5 1.0 CG B:ASN137 4.9 26.2 1.0 C B:VAL136 4.9 20.5 1.0 OD1 B:ASN137 4.9 15.5 1.0 ND2 B:ASN137 5.0 21.9 1.0

M.D.Feldkamp, L.Gakhar, N.Pandey, M.A.Shea. Opposing Orientations of the Anti-Psychotic Drug Trifluoperazine Selected By Alternate Conformations of M144 in Calmodulin. Proteins V. 83 989 2015.
ISSN: ISSN 0887-3585
PubMed: 25694384
DOI: 10.1002/PROT.24781