Calcium in PDB 9jqi: Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)

The structure of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex), PDB code: 9jqi was solved by X.C.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.75 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.336, 40.264, 173.413, 90, 92.47, 90
R / Rfree (%)	24.8 / 28.8

The structure of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Calcium atom in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) (pdb code 9jqi). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 12 binding sites of Calcium where determined in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex), PDB code: 9jqi:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


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 Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:42.2 occ:1.00 O A:THR26 2.3 40.9 1.0 OD1 A:ASP22 2.3 42.5 1.0 OE1 A:GLU31 2.4 27.3 1.0 OD1 A:ASP20 2.5 34.4 1.0 OD1 A:ASP24 2.5 40.9 1.0 OE2 A:GLU31 2.6 32.8 1.0 CD A:GLU31 2.8 35.1 1.0 CG A:ASP22 3.1 37.3 1.0 OD2 A:ASP22 3.3 50.1 1.0 CG A:ASP24 3.4 45.9 1.0 C A:THR26 3.4 36.3 1.0 OG1 A:THR26 3.5 44.3 1.0 CG A:ASP20 3.6 39.6 1.0 OD2 A:ASP24 3.8 42.4 1.0 CG A:GLU31 4.2 30.7 1.0 N A:THR26 4.3 43.2 1.0 OD2 A:ASP20 4.3 45.0 1.0 CA A:THR26 4.3 38.5 1.0 CG2 A:THR28 4.4 31.1 1.0 N A:ILE27 4.4 35.0 1.0 CB A:ASP22 4.4 47.7 1.0 N A:ASP24 4.4 50.8 1.0 CB A:ASP24 4.5 49.4 1.0 CA A:ILE27 4.5 32.7 1.0 N A:ASP22 4.5 41.6 1.0 CA A:ASP20 4.5 36.5 1.0 CB A:THR26 4.5 41.9 1.0 CB A:ASP20 4.6 40.2 1.0 N A:THR28 4.7 30.3 1.0 N A:GLY23 4.7 51.1 1.0 N A:LYS21 4.8 45.0 1.0 CA A:ASP22 4.9 46.3 1.0 C A:ASP20 4.9 42.7 1.0 CA A:ASP24 4.9 44.1 1.0 C A:ASP22 5.0 48.4 1.0

Calcium binding site 2 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


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 Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:39.1 occ:1.00 OD1 A:ASN60 2.2 44.2 1.0 OD1 A:ASP56 2.2 42.6 1.0 OE1 A:GLU67 2.4 45.3 1.0 OD1 A:ASP58 2.4 47.3 1.0 O A:THR62 2.4 33.6 1.0 OE2 A:GLU67 2.7 47.1 1.0 CD A:GLU67 2.8 44.5 1.0 CG A:ASP58 3.2 56.2 1.0 CG A:ASN60 3.2 38.5 1.0 OD2 A:ASP58 3.4 54.7 1.0 CG A:ASP56 3.5 42.3 1.0 C A:THR62 3.5 39.5 1.0 ND2 A:ASN60 3.8 42.2 1.0 CA A:ASP56 4.3 43.9 1.0 OD2 A:ASP56 4.3 49.2 1.0 CB A:ASP56 4.3 41.2 1.0 N A:ASN60 4.3 49.1 1.0 N A:ILE63 4.3 31.7 1.0 CG A:GLU67 4.3 36.0 1.0 CA A:ILE63 4.3 37.3 1.0 N A:THR62 4.3 39.0 1.0 CB A:ASN60 4.5 42.4 1.0 OG1 A:THR62 4.5 40.9 1.0 CA A:THR62 4.5 34.2 1.0 N A:ASP64 4.5 36.7 1.0 N A:ASP58 4.6 53.0 1.0 OD1 A:ASP64 4.6 44.4 1.0 CB A:ASP58 4.6 54.9 1.0 CG A:ASP64 4.7 43.8 1.0 OD2 A:ASP64 4.7 48.7 1.0 N A:GLY59 4.7 51.0 1.0 C A:ASP56 4.7 46.1 1.0 N A:ALA57 4.7 49.5 1.0 CA A:ASN60 4.8 44.7 1.0 C A:ILE63 4.9 38.6 1.0 N A:GLY61 4.9 47.3 1.0 C A:ASN60 5.0 44.3 1.0

Calcium binding site 3 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


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 Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:24.1 occ:1.00 OD1 A:ASP95 2.3 32.3 1.0 O A:TYR99 2.3 17.6 1.0 OD1 A:ASN97 2.4 18.4 1.0 O A:HOH310 2.4 26.8 1.0 OD1 A:ASP93 2.4 19.5 1.0 OE1 A:GLU104 2.5 26.4 1.0 OE2 A:GLU104 2.7 18.9 1.0 CD A:GLU104 2.9 21.5 1.0 CG A:ASP95 3.2 29.4 1.0 CG A:ASN97 3.3 17.7 1.0 OD2 A:ASP95 3.4 31.1 1.0 C A:TYR99 3.5 15.7 1.0 CG A:ASP93 3.6 23.4 1.0 ND2 A:ASN97 4.0 24.0 1.0 N A:TYR99 4.1 14.0 1.0 O A:HOH315 4.1 27.9 1.0 N A:ASN97 4.2 22.3 1.0 CA A:ASP93 4.3 21.9 1.0 CA A:TYR99 4.3 16.4 1.0 N A:ILE100 4.4 14.6 1.0 CB A:ASN97 4.4 15.6 1.0 CG A:GLU104 4.4 15.0 1.0 CB A:ASP93 4.5 18.8 1.0 OD2 A:ASP93 4.5 20.3 1.0 N A:ASP95 4.5 26.2 1.0 CA A:ILE100 4.5 20.7 1.0 CB A:ASP95 4.5 37.8 1.0 N A:GLY96 4.5 22.7 1.0 C A:ASP93 4.6 24.3 1.0 N A:SER101 4.7 20.9 1.0 N A:GLY98 4.7 15.9 1.0 N A:LYS94 4.7 30.9 1.0 CA A:ASN97 4.7 15.6 1.0 CA A:ASP95 4.8 26.6 1.0 CB A:TYR99 4.9 20.1 1.0 C A:ASP95 4.9 23.0 1.0 O A:HOH306 4.9 25.8 1.0 C A:ASN97 5.0 16.7 1.0

Calcium binding site 4 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


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 Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:18.2 occ:1.00 OD1 A:ASP129 2.3 19.4 1.0 OD1 A:ASP133 2.3 13.7 1.0 OD1 A:ASP131 2.3 14.9 1.0 O A:HOH312 2.4 19.2 1.0 O A:GLN135 2.4 17.5 1.0 OE1 A:GLU140 2.5 26.2 1.0 OE2 A:GLU140 2.5 24.5 1.0 CD A:GLU140 2.9 24.9 1.0 CG A:ASP131 3.2 24.1 1.0 CG A:ASP133 3.2 17.8 1.0 CG A:ASP129 3.3 20.6 1.0 OD2 A:ASP131 3.4 24.5 1.0 C A:GLN135 3.5 26.6 1.0 OD2 A:ASP133 3.6 18.2 1.0 OD2 A:ASP129 4.0 21.0 1.0 N A:ASP131 4.2 22.1 1.0 N A:ASP133 4.2 18.4 1.0 N A:GLN135 4.2 17.3 1.0 N A:ILE130 4.3 24.2 1.0 N A:VAL136 4.3 16.0 1.0 CB A:ASP129 4.3 25.2 1.0 CA A:VAL136 4.3 17.4 1.0 CA A:ASP129 4.3 20.0 1.0 CB A:ASP133 4.4 19.5 1.0 CG A:GLU140 4.4 24.6 1.0 N A:GLY132 4.4 17.1 1.0 CA A:GLN135 4.4 19.6 1.0 CB A:ASP131 4.5 18.8 1.0 N A:ASN137 4.6 14.5 1.0 CA A:ASP133 4.7 22.4 1.0 CA A:ASP131 4.7 19.3 1.0 N A:GLY134 4.8 15.2 1.0 C A:ASP129 4.8 22.3 1.0 C A:ASP131 4.9 21.9 1.0 C A:VAL136 4.9 17.6 1.0 C A:ASP133 5.0 19.1 1.0

Calcium binding site 5 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:46.9 occ:1.00 O B:THR26 2.3 46.4 1.0 OD1 B:ASP24 2.3 48.2 1.0 OD1 B:ASP20 2.3 46.9 1.0 OE1 B:GLU31 2.4 30.1 1.0 OD1 B:ASP22 2.4 49.4 1.0 OE2 B:GLU31 2.9 38.6 1.0 CD B:GLU31 3.0 39.8 1.0 CG B:ASP22 3.2 45.9 1.0 CG B:ASP24 3.3 50.4 1.0 OD2 B:ASP22 3.3 38.3 1.0 C B:THR26 3.5 49.1 1.0 CG B:ASP20 3.5 47.3 1.0 OD2 B:ASP24 3.8 40.6 1.0 OG1 B:THR26 3.8 50.2 1.0 N B:THR26 4.2 50.5 1.0 OD2 B:ASP20 4.2 54.4 1.0 CB B:ASP24 4.3 49.1 1.0 CA B:THR26 4.4 50.3 1.0 CG B:GLU31 4.4 29.6 1.0 N B:ASP24 4.4 45.2 1.0 N B:ILE27 4.5 42.4 1.0 CB B:ASP20 4.5 48.7 1.0 CA B:ASP20 4.5 44.4 1.0 CA B:ILE27 4.6 36.0 1.0 N B:ASP22 4.6 46.3 1.0 CB B:ASP22 4.6 51.7 1.0 O B:HOH303 4.7 25.7 1.0 CB B:THR26 4.7 43.6 1.0 N B:LYS21 4.7 49.8 1.0 CG2 B:THR28 4.8 28.2 1.0 CA B:ASP24 4.8 48.2 1.0 C B:ASP20 4.9 48.0 1.0 N B:GLY23 4.9 48.0 1.0 N B:THR28 4.9 31.1 1.0 N B:GLY25 5.0 54.9 1.0

Calcium binding site 6 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:52.4 occ:1.00 OD1 B:ASN60 2.3 49.3 1.0 O B:THR62 2.4 45.0 1.0 OE1 B:GLU67 2.4 40.4 1.0 OD1 B:ASP58 2.4 55.2 1.0 OD1 B:ASP56 2.4 44.5 1.0 OE2 B:GLU67 2.5 51.7 1.0 CD B:GLU67 2.8 46.6 1.0 CG B:ASN60 3.2 46.6 1.0 CG B:ASP58 3.3 51.7 1.0 ND2 B:ASN60 3.5 39.4 1.0 OD2 B:ASP58 3.5 52.4 1.0 C B:THR62 3.6 42.0 1.0 CG B:ASP56 3.7 50.0 1.0 O B:HOH311 4.1 50.4 1.0 CG B:GLU67 4.3 43.8 1.0 OD2 B:ASP64 4.3 45.6 1.0 N B:ASP64 4.3 47.6 1.0 OD2 B:ASP56 4.4 49.3 1.0 N B:THR62 4.4 41.6 1.0 CA B:ILE63 4.4 40.6 1.0 OG1 B:THR62 4.4 59.2 1.0 N B:ILE63 4.4 43.9 1.0 N B:ASN60 4.5 53.0 1.0 CG B:ASP64 4.5 45.9 1.0 CB B:ASN60 4.5 49.8 1.0 CA B:THR62 4.6 41.5 1.0 CA B:ASP56 4.6 53.6 1.0 N B:ASP58 4.6 53.1 1.0 N B:ALA57 4.7 51.5 1.0 CB B:ASP56 4.7 49.8 1.0 CB B:ASP58 4.7 53.5 1.0 N B:GLY59 4.8 58.1 1.0 C B:ILE63 4.8 46.3 1.0 OD1 B:ASP64 4.9 40.9 1.0 CB B:ASP64 4.9 40.8 1.0 CA B:ASN60 5.0 47.5 1.0 C B:ASP56 5.0 54.6 1.0

Calcium binding site 7 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca203 b:22.1 occ:1.00 OD1 B:ASP93 2.3 25.2 1.0 O B:TYR99 2.3 17.9 1.0 OD1 B:ASN97 2.3 24.2 1.0 OD1 B:ASP95 2.4 34.4 1.0 OE1 B:GLU104 2.5 23.3 1.0 OE2 B:GLU104 2.7 22.7 1.0 CD B:GLU104 2.9 23.2 1.0 CG B:ASP95 3.2 30.1 1.0 CG B:ASN97 3.3 20.1 1.0 OD2 B:ASP95 3.4 29.9 1.0 C B:TYR99 3.4 20.4 1.0 CG B:ASP93 3.4 23.1 1.0 O B:HOH306 3.6 26.1 1.0 ND2 B:ASN97 3.9 23.8 1.0 N B:TYR99 4.1 19.7 1.0 N B:ASN97 4.3 26.0 1.0 OD2 B:ASP93 4.3 29.3 1.0 CA B:TYR99 4.3 24.3 1.0 CB B:ASP93 4.3 23.4 1.0 CA B:ASP93 4.3 22.4 1.0 CB B:ASN97 4.3 23.0 1.0 CG B:GLU104 4.3 25.6 1.0 N B:ILE100 4.4 22.4 1.0 CA B:ILE100 4.5 19.9 1.0 CB B:ASP95 4.5 30.6 1.0 N B:ASP95 4.7 31.8 1.0 N B:GLY96 4.7 24.3 1.0 CA B:ASN97 4.7 23.6 1.0 N B:SER101 4.7 20.0 1.0 C B:ASP93 4.7 27.6 1.0 CB B:TYR99 4.8 21.8 1.0 N B:GLY98 4.8 23.7 1.0 CA B:ASP95 4.9 35.8 1.0 C B:ASN97 5.0 25.8 1.0 C B:ASP95 5.0 27.7 1.0 N B:LYS94 5.0 31.5 1.0

Calcium binding site 8 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca204 b:23.4 occ:1.00 O B:GLN135 2.3 20.4 1.0 OD1 B:ASP133 2.3 24.2 1.0 OD1 B:ASP129 2.4 27.9 1.0 OD1 B:ASP131 2.4 24.5 1.0 OE1 B:GLU140 2.4 19.0 1.0 O B:HOH310 2.5 20.9 1.0 OE2 B:GLU140 2.5 24.0 1.0 CD B:GLU140 2.8 22.6 1.0 CG B:ASP131 3.1 26.5 1.0 OD2 B:ASP131 3.2 23.2 1.0 CG B:ASP133 3.3 20.1 1.0 CG B:ASP129 3.3 24.5 1.0 C B:GLN135 3.4 24.5 1.0 OD2 B:ASP133 3.6 19.5 1.0 OD2 B:ASP129 4.0 30.0 1.0 N B:GLN135 4.2 20.8 1.0 N B:ASP131 4.2 26.2 1.0 N B:ASP133 4.2 18.5 1.0 N B:ILE130 4.2 22.4 1.0 N B:VAL136 4.3 14.6 1.0 CA B:ASP129 4.3 20.0 1.0 CB B:ASP129 4.3 19.5 1.0 CG B:GLU140 4.3 22.8 1.0 CA B:VAL136 4.3 23.8 1.0 CA B:GLN135 4.4 20.4 1.0 N B:GLY132 4.4 31.2 1.0 CB B:ASP133 4.5 21.8 1.0 CB B:ASP131 4.5 27.1 1.0 N B:ASN137 4.5 17.2 1.0 C B:ASP129 4.8 25.2 1.0 CA B:ASP131 4.8 23.3 1.0 CA B:ASP133 4.8 17.5 1.0 N B:GLY134 4.9 17.7 1.0 ND2 B:ASN137 4.9 21.3 1.0 C B:VAL136 4.9 18.7 1.0 CB B:GLN135 5.0 20.8 1.0 CG B:ASN137 5.0 22.4 1.0

Calcium binding site 9 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca201 b:38.3 occ:1.00 OD1 C:ASP20 2.3 35.0 1.0 OD1 C:ASP24 2.3 36.4 1.0 O C:THR26 2.3 35.5 1.0 OD1 C:ASP22 2.4 39.7 1.0 O C:HOH313 2.4 34.7 1.0 OE2 C:GLU31 2.4 29.2 1.0 OE1 C:GLU31 2.5 30.8 1.0 CD C:GLU31 2.8 31.0 1.0 CG C:ASP22 3.1 38.8 1.0 CG C:ASP24 3.2 43.4 1.0 OD2 C:ASP22 3.3 40.1 1.0 CG C:ASP20 3.5 39.9 1.0 C C:THR26 3.5 36.7 1.0 OD2 C:ASP24 3.7 42.4 1.0 OG1 C:THR26 4.2 37.5 1.0 N C:THR26 4.2 34.4 1.0 OD2 C:ASP20 4.2 42.5 1.0 N C:ASP24 4.3 46.9 1.0 CA C:ASP20 4.3 35.1 1.0 CB C:ASP24 4.3 39.7 1.0 CG C:GLU31 4.3 32.1 1.0 CA C:THR26 4.4 36.7 1.0 CB C:ASP20 4.4 35.8 1.0 N C:ASP22 4.4 42.0 1.0 N C:ILE27 4.4 34.4 1.0 CB C:ASP22 4.5 37.7 1.0 CA C:ILE27 4.5 28.8 1.0 N C:LYS21 4.5 35.0 1.0 N C:GLY23 4.6 45.7 1.0 C C:ASP20 4.6 42.3 1.0 O C:HOH302 4.7 23.2 1.0 CA C:ASP24 4.7 43.9 1.0 CG2 C:THR28 4.7 23.0 1.0 N C:THR28 4.8 31.5 1.0 N C:GLY25 4.9 42.1 1.0 CA C:ASP22 4.9 41.4 1.0 CB C:THR26 4.9 38.6 1.0

Calcium binding site 10 out of 12 in the Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Crystal Structure of Calmodulin in Complex with KN93 (1:1 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:36.7 occ:1.00 OD1 C:ASN60 2.3 43.4 1.0 OD1 C:ASP56 2.3 37.9 1.0 OD1 C:ASP58 2.3 42.4 1.0 O C:HOH301 2.4 39.6 1.0 O C:THR62 2.5 34.1 1.0 OE1 C:GLU67 2.6 40.4 1.0 OE2 C:GLU67 2.7 37.9 1.0 CD C:GLU67 3.0 43.6 1.0 CG C:ASN60 3.1 39.4 1.0 CG C:ASP58 3.1 39.5 1.0 OD2 C:ASP58 3.3 39.7 1.0 CG C:ASP56 3.5 43.4 1.0 ND2 C:ASN60 3.6 34.3 1.0 C C:THR62 3.6 28.0 1.0 OD2 C:ASP56 4.1 43.6 1.0 OD2 C:ASP64 4.3 45.1 1.0 CA C:ILE63 4.3 35.1 1.0 N C:ASN60 4.3 41.6 1.0 CB C:ASN60 4.3 48.0 1.0 N C:ILE63 4.3 30.6 1.0 N C:THR62 4.4 30.0 1.0 N C:ASP64 4.5 29.5 1.0 N C:ASP58 4.5 45.7 1.0 CA C:ASP56 4.5 46.7 1.0 CB C:ASP58 4.5 41.8 1.0 CG C:GLU67 4.6 32.2 1.0 CB C:ASP56 4.6 38.6 1.0 OG1 C:THR62 4.6 42.6 1.0 CA C:THR62 4.6 36.7 1.0 N C:GLY59 4.6 47.4 1.0 CG C:ASP64 4.7 40.8 1.0 N C:ALA57 4.7 47.9 1.0 CA C:ASN60 4.8 44.2 1.0 C C:ASP56 4.8 43.5 1.0 N C:GLY61 4.9 48.3 1.0 C C:ILE63 4.9 33.1 1.0 CA C:ASP58 4.9 46.1 1.0

X.C.Liu, X.C.Liu. N/A N/A.