Chlorine in PDB 7pu9: Crystal Structure of Cam in Complex with Cdz (Form 2)

The structure of Crystal Structure of Cam in Complex with Cdz (Form 2), PDB code: 7pu9 was solved by A.E.Mechaly, C.Leger, A.Haouz, A.Chenal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.15 / 2.28
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	39.351, 39.351, 336.92, 90, 90, 120
R / Rfree (%)	23.4 / 26.6

The structure of Crystal Structure of Cam in Complex with Cdz (Form 2) also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Cam in Complex with Cdz (Form 2) (pdb code 7pu9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Cam in Complex with Cdz (Form 2), PDB code: 7pu9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:58.5 occ:1.00 CL1 A:85H201 0.0 58.5 1.0 C10 A:85H201 1.7 57.7 1.0 C11 A:85H201 2.7 57.0 1.0 C9 A:85H201 2.7 57.1 1.0 CG A:MET76 3.3 85.1 1.0 O A:MET145 3.7 56.6 1.0 CG2 A:THR146 3.7 59.5 1.0 CA A:THR146 3.7 58.6 1.0 CE A:MET72 3.9 62.2 1.0 CB A:THR146 4.0 59.6 1.0 C12 A:85H201 4.0 56.5 1.0 N A:MET76 4.0 82.1 1.0 C8 A:85H201 4.0 56.5 1.0 C A:LYS75 4.0 81.1 1.0 O A:LYS75 4.0 81.4 1.0 CA A:MET76 4.0 83.7 1.0 CB A:MET76 4.3 83.8 1.0 CB A:LYS75 4.3 81.0 1.0 C A:MET145 4.4 56.0 1.0 O A:MET72 4.4 63.6 1.0 N A:THR146 4.5 56.8 1.0 C7 A:85H201 4.5 56.1 1.0 O A:THR146 4.5 61.4 1.0 SD A:MET76 4.6 86.6 1.0 C A:THR146 4.7 61.1 1.0 CA A:LYS75 4.8 79.6 1.0 SD A:MET72 5.0 63.2 1.0

Chlorine binding site 2 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:54.5 occ:1.00 CL A:85H201 0.0 54.5 1.0 C A:85H201 1.7 54.8 1.0 C5 A:85H201 2.7 55.3 1.0 C1 A:85H201 2.7 54.9 1.0 CL4 A:85H202 3.4 66.6 1.0 CD1 A:LEU39 3.4 59.5 1.0 C22 A:85H201 3.7 52.9 1.0 CB A:ALA88 4.0 52.6 1.0 C4 A:85H201 4.0 55.3 1.0 C2 A:85H201 4.0 55.0 1.0 CE A:MET145 4.2 51.7 1.0 CL3 A:85H201 4.3 52.8 1.0 C23 A:85H201 4.4 52.9 1.0 C21 A:85H201 4.4 53.4 1.0 C3 A:85H201 4.5 55.3 1.0 CL2 A:85H201 4.6 54.0 1.0 C27 A:85H202 4.9 65.6 1.0 CG A:LEU39 4.9 58.5 1.0 CZ A:PHE19 4.9 48.8 1.0

Chlorine binding site 3 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:55.7 occ:1.00 CL4 A:85H201 0.0 55.7 1.0 C27 A:85H201 1.7 55.0 1.0 C26 A:85H201 2.7 54.5 1.0 C28 A:85H201 2.7 55.0 1.0 CD1 A:ILE27 3.5 49.9 1.0 CE1 A:PHE68 3.7 55.7 1.0 CD1 A:PHE68 3.7 55.5 1.0 CG A:PHE19 3.8 48.2 1.0 CD2 A:PHE19 3.9 48.8 1.0 C25 A:85H201 4.0 54.5 1.0 C29 A:85H201 4.0 55.3 1.0 CD1 A:PHE19 4.1 48.3 1.0 CE A:MET71 4.1 54.0 1.0 CB A:PHE19 4.3 48.1 1.0 CE2 A:PHE19 4.3 49.3 1.0 CG2 A:ILE27 4.3 48.2 1.0 CD1 A:ILE63 4.3 52.3 1.0 CE1 A:PHE19 4.5 49.0 1.0 SD A:MET71 4.5 55.8 1.0 CD1 A:LEU32 4.5 48.2 1.0 C24 A:85H201 4.5 54.5 1.0 CZ A:PHE19 4.5 48.8 1.0 CG1 A:ILE27 4.7 48.9 1.0 CB A:ILE27 4.8 48.3 1.0 CZ A:PHE68 5.0 55.5 1.0

Chlorine binding site 4 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:56.5 occ:1.00 CL5 A:85H201 0.0 56.5 1.0 C29 A:85H201 1.7 55.3 1.0 C28 A:85H201 2.7 55.0 1.0 C24 A:85H201 2.7 54.5 1.0 C16 A:85H201 3.1 54.3 1.0 O A:MET51 3.2 60.1 1.0 O A:HOH320 3.4 61.1 1.0 CB A:MET51 3.4 60.9 1.0 C15 A:85H201 3.5 54.3 1.0 C A:MET51 3.6 60.1 1.0 CG A:MET51 3.8 63.7 1.0 CA A:MET51 4.0 59.9 1.0 C27 A:85H201 4.0 55.0 1.0 C25 A:85H201 4.0 54.5 1.0 CD2 A:LEU32 4.1 47.0 1.0 SD A:MET51 4.1 67.3 1.0 SD A:MET71 4.3 55.8 1.0 N A:ILE52 4.3 59.9 1.0 O A:85H201 4.5 54.3 1.0 C26 A:85H201 4.5 54.5 1.0 O A:HOH314 4.6 58.9 1.0 N1 A:85H201 4.6 54.2 1.0 CD1 A:ILE63 4.7 52.3 1.0 CA A:ILE52 4.7 60.5 1.0 CG2 A:VAL55 4.8 65.7 1.0 CG1 A:VAL55 4.8 66.7 1.0 C14 A:85H201 5.0 53.7 1.0 C17 A:85H201 5.0 53.9 1.0

Chlorine binding site 5 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:54.0 occ:1.00 CL2 A:85H201 0.0 54.0 1.0 C21 A:85H201 1.7 53.4 1.0 C22 A:85H201 2.7 52.9 1.0 C20 A:85H201 2.7 53.5 1.0 CG A:GLU87 3.7 67.1 1.0 O A:GLU84 3.7 55.0 1.0 N A:ALA88 3.8 52.6 1.0 CD A:GLN41 3.9 70.9 1.0 CG A:GLN41 3.9 65.6 1.0 C23 A:85H201 4.0 52.9 1.0 C19 A:85H201 4.0 53.7 1.0 NE2 A:GLN41 4.0 70.7 1.0 CA A:ALA88 4.0 52.8 1.0 CB A:ALA88 4.2 52.6 1.0 CB A:GLU87 4.2 58.3 1.0 C A:GLU87 4.2 53.4 1.0 C1 A:85H201 4.3 54.9 1.0 CB A:LEU39 4.4 57.2 1.0 CD1 A:LEU39 4.4 59.5 1.0 OE1 A:GLN41 4.4 73.7 1.0 O A:LEU39 4.5 59.2 1.0 C18 A:85H201 4.5 53.5 1.0 CL A:85H201 4.6 54.5 1.0 O A:GLU87 4.6 53.9 1.0 C A:GLU84 4.7 55.7 1.0 OE2 A:GLU87 4.7 80.3 1.0 O A:HOH341 4.7 65.6 1.0 C A:85H201 4.7 54.8 1.0 CD A:GLU87 4.8 77.8 1.0 CA A:GLU87 4.8 53.7 1.0 CA A:GLU84 5.0 58.6 1.0 CB A:GLU84 5.0 60.3 1.0

Chlorine binding site 6 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:52.8 occ:1.00 CL3 A:85H201 0.0 52.8 1.0 C23 A:85H201 1.7 52.9 1.0 C22 A:85H201 2.7 52.9 1.0 C18 A:85H201 2.7 53.5 1.0 C17 A:85H201 3.1 53.9 1.0 C25 A:85H201 3.5 54.5 1.0 CE2 A:PHE19 3.5 49.3 1.0 CG A:MET36 3.7 54.0 1.0 O A:85H201 3.7 54.3 1.0 CZ A:PHE19 3.8 48.8 1.0 C5 A:85H201 3.9 55.3 1.0 C26 A:85H201 3.9 54.5 1.0 C21 A:85H201 4.0 53.4 1.0 C19 A:85H201 4.0 53.7 1.0 CD1 A:LEU32 4.1 48.2 1.0 C A:85H201 4.2 54.8 1.0 C24 A:85H201 4.3 54.5 1.0 CL A:85H201 4.3 54.5 1.0 SD A:MET36 4.4 57.3 1.0 C20 A:85H201 4.5 53.5 1.0 C4 A:85H201 4.6 55.3 1.0 C16 A:85H201 4.6 54.3 1.0 CD2 A:PHE19 4.7 48.8 1.0 CD1 A:LEU39 4.8 59.5 1.0 CB A:MET36 5.0 53.0 1.0

Chlorine binding site 7 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:62.7 occ:1.00 CL1 A:85H202 0.0 62.7 1.0 C10 A:85H202 1.7 62.8 1.0 C11 A:85H202 2.7 62.9 1.0 C9 A:85H202 2.7 63.2 1.0 CZ A:PHE68 3.7 55.5 1.0 CE1 A:PHE19 3.9 49.0 1.0 SD A:MET72 4.0 63.2 1.0 C12 A:85H202 4.0 63.4 1.0 C8 A:85H202 4.0 63.8 1.0 CE1 A:PHE68 4.0 55.7 1.0 C5 A:85H201 4.1 55.3 1.0 CL4 A:85H202 4.2 66.6 1.0 C4 A:85H201 4.2 55.3 1.0 CZ A:PHE19 4.3 48.8 1.0 CB A:ALA15 4.4 49.9 1.0 C7 A:85H202 4.5 64.2 1.0 CE A:MET71 4.5 54.0 1.0 C26 A:85H201 4.6 54.5 1.0 C27 A:85H202 4.7 65.6 1.0 CE2 A:PHE68 4.7 55.5 1.0 CG A:MET72 4.7 62.8 1.0 CE A:MET72 4.9 62.2 1.0 CD1 A:PHE19 4.9 48.3 1.0

Chlorine binding site 8 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:68.5 occ:1.00 CL A:85H202 0.0 68.5 1.0 C A:85H202 1.7 67.9 1.0 C5 A:85H202 2.7 67.4 1.0 C1 A:85H202 2.7 67.5 1.0 CZ A:PHE12 3.5 60.6 1.0 CE2 A:PHE12 3.5 61.0 1.0 CB A:ALA147 3.9 64.5 1.0 C4 A:85H202 4.0 67.0 1.0 C2 A:85H202 4.0 66.9 1.0 NE2 A:GLN8 4.2 83.0 1.0 CG A:GLN8 4.3 74.3 1.0 CB A:GLN8 4.4 68.9 1.0 CE1 A:PHE12 4.4 60.8 1.0 CD2 A:PHE12 4.5 60.3 1.0 C3 A:85H202 4.5 66.5 1.0 CD A:GLN8 4.5 81.2 1.0 SD A:MET76 4.6 86.6 1.0 CE A:MET76 4.6 82.3 1.0

Chlorine binding site 9 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:66.6 occ:1.00 CL4 A:85H202 0.0 66.6 1.0 C27 A:85H202 1.7 65.6 1.0 C26 A:85H202 2.7 65.4 1.0 C28 A:85H202 2.7 65.0 1.0 CL A:85H201 3.4 54.5 1.0 CE1 A:PHE19 3.8 49.0 1.0 CZ A:PHE19 3.8 48.8 1.0 C25 A:85H202 4.0 64.9 1.0 C29 A:85H202 4.0 64.3 1.0 C5 A:85H201 4.0 55.3 1.0 C11 A:85H202 4.1 62.9 1.0 CD2 A:LEU18 4.1 57.3 1.0 CL1 A:85H202 4.2 62.7 1.0 C A:85H201 4.2 54.8 1.0 C10 A:85H202 4.5 62.8 1.0 C24 A:85H202 4.5 64.7 1.0 CE A:MET145 4.8 51.7 1.0 C12 A:85H202 4.9 63.4 1.0

Chlorine binding site 10 out of 12 in the Crystal Structure of Cam in Complex with Cdz (Form 2)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Cam in Complex with Cdz (Form 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:62.8 occ:1.00 CL5 A:85H202 0.0 62.8 1.0 C29 A:85H202 1.7 64.3 1.0 C28 A:85H202 2.7 65.0 1.0 C24 A:85H202 2.7 64.7 1.0 C16 A:85H202 3.2 64.9 1.0 O A:85H202 3.3 64.9 1.0 C15 A:85H202 3.4 65.0 1.0 O A:GLU14 3.5 52.8 1.0 CA A:ALA15 3.6 50.1 1.0 C A:GLU14 3.7 52.2 1.0 N A:ALA15 3.7 50.4 1.0 C27 A:85H202 4.0 65.6 1.0 C25 A:85H202 4.0 64.9 1.0 CB A:GLU14 4.1 56.2 1.0 CB A:ALA15 4.2 49.9 1.0 CL3 A:85H202 4.3 64.5 1.0 CD2 A:LEU18 4.3 57.3 1.0 C26 A:85H202 4.5 65.4 1.0 CB A:LEU18 4.5 52.4 1.0 CA A:GLU14 4.6 53.6 1.0 N1 A:85H202 4.6 65.6 1.0 OE1 A:GLU14 4.7 70.8 1.0 C17 A:85H202 4.7 63.9 1.0 CE A:MET109 4.8 64.2 1.0 C A:ALA15 4.9 50.4 1.0 C30 A:85H202 5.0 65.5 1.0

C.Leger, I.Pitard, M.Sadi, N.Carvalho, S.Brier, A.Mechaly, D.Raoux-Barbot, M.Davi, S.Hoos, P.Weber, P.Vachette, D.Durand, A.Haouz, J.I.Guijarro, D.Ladant, A.Chenal. Dynamics and Structural Changes of Calmodulin Upon Interaction with the Antagonist Calmidazolium. Bmc Biol. V. 20 176 2022.
ISSN: ESSN 1741-7007
PubMed: 35945584
DOI: 10.1186/S12915-022-01381-5