Calcium in PDB 1qiv: Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex

The structure of Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex, PDB code: 1qiv was solved by V.Harmat, Z.S.Bocskei, B.G.Vertessy, G.Naray-Szabo, J.Ovadi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.58 / 2.64
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	40.125, 40.125, 173.814, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 30.1

The binding sites of Calcium atom in the Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex (pdb code 1qiv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex, PDB code: 1qiv:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca149 b:17.9 occ:1.00 O A:THR26 2.3 14.4 1.0 OD1 A:ASP20 2.3 16.8 1.0 OE2 A:GLU31 2.3 18.7 1.0 OD1 A:ASP22 2.3 25.4 1.0 OD1 A:ASP24 2.3 23.1 1.0 OE1 A:GLU31 2.3 11.7 1.0 CD A:GLU31 2.6 5.1 1.0 CG A:ASP22 3.2 16.0 1.0 OD2 A:ASP22 3.4 23.4 1.0 CG A:ASP20 3.4 15.2 1.0 CG A:ASP24 3.4 21.0 1.0 C A:THR26 3.5 15.5 1.0 OG1 A:THR26 3.9 13.4 1.0 CA A:ASP20 3.9 17.4 1.0 CB A:ASP20 4.1 16.8 1.0 OD2 A:ASP24 4.1 18.1 1.0 CG A:GLU31 4.1 8.6 1.0 N A:THR26 4.2 27.3 1.0 N A:ASP24 4.3 20.5 1.0 C A:ASP20 4.3 16.3 1.0 N A:ASP22 4.3 19.9 1.0 CA A:THR26 4.4 17.1 1.0 N A:ILE27 4.4 11.6 1.0 OD2 A:ASP20 4.4 23.0 1.0 CA A:ILE27 4.4 9.2 1.0 CB A:ASP22 4.5 15.0 1.0 CB A:ASP24 4.5 9.5 1.0 N A:LYS21 4.6 17.5 1.0 CG2 A:THR28 4.7 13.4 1.0 N A:GLY23 4.7 11.7 1.0 CA A:ASP22 4.8 12.9 1.0 CB A:THR26 4.8 10.2 1.0 CA A:ASP24 4.8 15.4 1.0 O A:ASP20 4.8 18.1 1.0 N A:THR28 4.9 18.1 1.0 C A:ASP22 4.9 17.0 1.0 N A:GLY25 4.9 26.3 1.0

Calcium binding site 2 out of 4 in the Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca150 b:30.2 occ:1.00 OD1 A:ASP56 2.3 27.0 1.0 OD1 A:ASN60 2.3 40.9 1.0 OD1 A:ASP58 2.3 34.2 1.0 OE1 A:GLU67 2.3 25.7 1.0 O A:THR62 2.3 26.4 1.0 OE2 A:GLU67 2.3 24.6 1.0 ND2 A:ASN60 2.5 27.2 1.0 CD A:GLU67 2.5 20.7 1.0 CG A:ASN60 2.6 37.9 1.0 CG A:ASP58 3.4 36.3 1.0 C A:THR62 3.5 26.8 1.0 CG A:ASP56 3.5 25.9 1.0 CG A:GLU67 3.9 15.2 1.0 CB A:ASN60 4.0 31.0 1.0 CA A:ILE63 4.1 22.5 1.0 OD2 A:ASP58 4.1 43.7 1.0 N A:ILE63 4.2 23.6 1.0 N A:ASP64 4.2 17.7 1.0 N A:ASN60 4.3 32.0 1.0 CA A:ASP56 4.3 28.0 1.0 OD2 A:ASP56 4.3 26.6 1.0 N A:THR62 4.4 31.1 1.0 N A:ASP58 4.4 34.0 1.0 CB A:ASP56 4.4 26.4 1.0 CB A:ASP58 4.5 27.8 1.0 CD1 A:ILE63 4.5 3.6 1.0 CA A:THR62 4.5 27.4 1.0 CA A:ASN60 4.6 31.1 1.0 C A:ILE63 4.7 20.8 1.0 C A:ASP56 4.7 30.1 1.0 CG A:ASP64 4.7 28.3 1.0 N A:GLY61 4.7 28.5 1.0 OD2 A:ASP64 4.8 21.1 1.0 OD1 A:ASP64 4.8 30.7 1.0 CA A:ASP58 4.8 30.8 1.0 N A:ALA57 4.8 30.6 1.0 OG1 A:THR62 4.8 21.6 1.0 CB A:GLU67 4.8 8.2 1.0 C A:ASP58 4.8 33.1 1.0 N A:GLY59 4.9 30.1 1.0 C A:ASN60 5.0 29.4 1.0

Calcium binding site 3 out of 4 in the Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca151 b:27.0 occ:1.00 OD1 A:ASP93 2.3 20.6 1.0 O A:TYR99 2.3 7.5 1.0 OD1 A:ASP95 2.3 31.7 1.0 OD1 A:ASN97 2.3 18.5 1.0 OE2 A:GLU104 2.3 33.5 1.0 OE1 A:GLU104 2.3 30.8 1.0 OD2 A:ASP95 2.5 41.6 1.0 CD A:GLU104 2.6 27.1 1.0 CG A:ASP95 2.7 34.3 1.0 CG A:ASP93 3.3 16.8 1.0 CG A:ASN97 3.4 14.3 1.0 C A:TYR99 3.4 11.3 1.0 CA A:ASP93 4.0 8.2 1.0 OD2 A:ASP93 4.0 11.0 1.0 N A:TYR99 4.0 17.7 1.0 CG A:GLU104 4.1 15.5 1.0 CB A:ASP93 4.1 4.6 1.0 ND2 A:ASN97 4.1 12.4 1.0 CB A:ASP95 4.2 27.1 1.0 CA A:TYR99 4.2 12.8 1.0 N A:ASN97 4.3 15.7 1.0 N A:ILE100 4.4 11.3 1.0 CB A:ASN97 4.4 9.9 1.0 N A:ASP95 4.4 26.9 1.0 C A:ASP93 4.5 9.2 1.0 CA A:ILE100 4.5 14.4 1.0 N A:GLY96 4.7 14.1 1.0 N A:LYS94 4.7 15.4 1.0 N A:GLY98 4.7 18.4 1.0 CB A:TYR99 4.7 8.4 1.0 CA A:ASP95 4.7 22.5 1.0 CA A:ASN97 4.8 12.5 1.0 N A:SER101 4.8 16.2 1.0 C A:ASP95 4.9 19.2 1.0

Calcium binding site 4 out of 4 in the Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Calmodulin Complexed with N-(3,3,-Diphenylpropyl)-N'-[1-R-(3,4-Bis- Butoxyphenyl)-Ethyl]-Propylenediamine (Dpd), 1:2 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca152 b:15.1 occ:1.00 OD1 A:ASP129 2.3 9.6 1.0 O A:GLN135 2.3 13.6 1.0 OD1 A:ASP133 2.3 18.9 1.0 OE2 A:GLU140 2.3 9.9 1.0 OE1 A:GLU140 2.3 13.3 1.0 OD1 A:ASP131 2.3 17.7 1.0 CD A:GLU140 2.6 11.4 1.0 CG A:ASP133 3.2 16.9 1.0 CG A:ASP131 3.2 21.9 1.0 C A:GLN135 3.3 11.9 1.0 CG A:ASP129 3.4 16.4 1.0 OD2 A:ASP131 3.5 23.5 1.0 OD2 A:ASP133 3.6 15.2 1.0 N A:GLN135 4.1 11.6 1.0 OD2 A:ASP129 4.1 23.1 1.0 CG A:GLU140 4.1 9.7 1.0 CA A:VAL136 4.1 7.4 1.0 N A:VAL136 4.2 13.2 1.0 CA A:ASP129 4.3 10.7 1.0 CA A:GLN135 4.3 4.5 1.0 N A:ILE130 4.3 15.6 1.0 N A:ASP133 4.3 10.7 1.0 N A:ASP131 4.4 20.9 1.0 CB A:ASP129 4.4 9.7 1.0 CB A:ASP133 4.4 4.7 1.0 N A:ASN137 4.4 8.9 1.0 CB A:ASP131 4.6 19.8 1.0 N A:GLY132 4.6 19.1 1.0 C A:VAL136 4.7 4.8 1.0 N A:GLY134 4.8 11.5 1.0 CA A:ASP133 4.8 7.0 1.0 CB A:GLN135 4.8 4.3 1.0 C A:ASP129 4.9 16.6 1.0 CA A:ASP131 4.9 21.8 1.0 CG A:ASN137 4.9 11.1 1.0 CB A:GLU140 5.0 13.9 1.0 C A:ASP133 5.0 11.5 1.0

V.Harmat, Z.S.Bocskei, G.Naray-Szabo, I.Bata, A.S.Csutor, I.Hermecz, P.Aranyi, B.Szabo, K.Liliom, B.G.Vertessy, J.Ovadi. A New Potent Calmodulin Antagonist with Arylalkylamine Structure: Crystallographic, Spectroscopic and Functional Studies J.Mol.Biol. V. 297 747 2000.
ISSN: ISSN 0022-2836
PubMed: 10731425
DOI: 10.1006/JMBI.2000.3607