Calcium in PDB 4ehq: Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode

The structure of Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode, PDB code: 4ehq was solved by Y.Liu, X.Zheng, G.A.Mueller, M.Sobhany, E.F.Derose, Y.Zhang, R.E.London, L.Birnbaumer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.074, 24.709, 60.903, 90.00, 100.10, 90.00
R / Rfree (%)	17.9 / 21.6

The binding sites of Calcium atom in the Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode (pdb code 4ehq). 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 Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode, PDB code: 4ehq:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode


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 Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:13.9 occ:1.00 OD1 A:ASP20 2.3 13.6 1.0 OD1 A:ASP24 2.4 16.0 1.0 O A:THR26 2.4 11.4 1.0 OE2 A:GLU31 2.4 15.6 1.0 OD1 A:ASP22 2.5 16.0 1.0 OE1 A:GLU31 2.5 14.5 1.0 CD A:GLU31 2.8 16.0 1.0 CG A:ASP24 3.4 13.7 1.0 CG A:ASP20 3.5 14.1 1.0 C A:THR26 3.5 13.8 1.0 CG A:ASP22 3.6 19.7 1.0 OD2 A:ASP24 4.0 13.7 1.0 OG1 A:THR26 4.1 15.2 1.0 CA A:ASP20 4.1 17.6 1.0 N A:THR26 4.2 11.2 1.0 OD2 A:ASP22 4.2 21.3 1.0 N A:ASP24 4.2 13.9 1.0 OD2 A:ASP20 4.2 16.5 1.0 N A:ASP22 4.2 12.9 1.0 CB A:ASP24 4.3 14.7 1.0 CG A:GLU31 4.3 14.4 1.0 CB A:ASP20 4.3 10.4 1.0 CA A:THR26 4.4 17.2 1.0 C A:ASP20 4.4 19.1 1.0 N A:LYS21 4.5 16.5 1.0 N A:ILE27 4.5 12.8 1.0 N A:GLY23 4.5 20.3 1.0 CA A:ILE27 4.6 9.4 1.0 CB A:ASP22 4.7 22.4 1.0 CA A:ASP22 4.8 24.2 1.0 CA A:ASP24 4.8 15.7 1.0 C A:ASP22 4.8 16.9 1.0 N A:GLY25 4.8 16.9 1.0 O A:HOH343 4.8 26.7 1.0 CB A:THR26 4.9 16.8 1.0 O A:HOH330 4.9 28.9 1.0 O A:ASP20 4.9 17.0 1.0 N A:THR28 5.0 13.2 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode


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 Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:15.6 occ:1.00 OD1 A:ASP129 2.3 17.1 1.0 O A:GLN135 2.4 14.4 1.0 OD1 A:ASP131 2.4 18.8 1.0 OE1 A:GLU140 2.4 16.9 1.0 OD1 A:ASP133 2.4 24.0 1.0 O A:HOH304 2.4 17.8 1.0 OE2 A:GLU140 2.5 15.6 1.0 CD A:GLU140 2.8 16.8 1.0 CG A:ASP131 3.2 27.9 1.0 CG A:ASP133 3.3 22.7 1.0 CG A:ASP129 3.4 13.3 1.0 C A:GLN135 3.5 17.5 1.0 OD2 A:ASP131 3.5 33.7 1.0 OD2 A:ASP133 3.7 22.7 1.0 N A:ASP133 4.1 19.9 1.0 CA A:ASP129 4.2 16.6 1.0 N A:GLN135 4.2 14.7 1.0 CB A:ASP129 4.3 10.5 1.0 OD2 A:ASP129 4.3 17.5 1.0 N A:ASP131 4.3 23.5 1.0 CA A:VAL136 4.3 7.6 1.0 CG A:GLU140 4.3 15.3 1.0 N A:ASN137 4.4 14.9 1.0 CB A:ASP133 4.4 19.5 1.0 N A:VAL136 4.4 11.7 1.0 CB A:ASP131 4.5 28.2 1.0 N A:GLY132 4.5 21.4 1.0 CA A:GLN135 4.5 15.8 1.0 C A:ASP129 4.5 14.7 1.0 CA A:ASP133 4.6 17.3 1.0 CA A:ASP131 4.7 25.6 1.0 N A:ILE130 4.7 16.8 1.0 C A:ASP131 4.7 23.8 1.0 N A:GLY134 4.7 18.2 1.0 C A:VAL136 4.8 16.0 1.0 C A:ASP133 5.0 18.1 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode


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 Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:18.6 occ:1.00 OD1 A:ASP93 2.3 17.7 1.0 O A:TYR99 2.3 15.8 1.0 OD1 A:ASN97 2.4 18.5 1.0 O A:HOH316 2.4 20.1 1.0 OE1 A:GLU104 2.4 14.5 1.0 OD1 A:ASP95 2.4 16.4 1.0 OE2 A:GLU104 2.5 16.6 1.0 CD A:GLU104 2.8 13.5 1.0 CG A:ASP95 3.3 23.7 1.0 CG A:ASN97 3.4 20.0 1.0 CG A:ASP93 3.4 19.5 1.0 C A:TYR99 3.5 17.2 1.0 OD2 A:ASP95 3.6 21.2 1.0 ND2 A:ASN97 4.0 20.3 1.0 N A:ASN97 4.2 19.5 1.0 OD2 A:ASP93 4.2 16.9 1.0 N A:TYR99 4.2 13.4 1.0 CG A:GLU104 4.3 15.3 1.0 N A:ASP95 4.3 19.0 1.0 CA A:ASP93 4.4 14.1 1.0 CB A:ASP93 4.4 13.9 1.0 CA A:TYR99 4.4 14.4 1.0 CB A:ASN97 4.4 18.5 1.0 C A:ASP93 4.4 16.2 1.0 N A:ILE100 4.5 11.6 1.0 CB A:ASP95 4.5 19.0 1.0 CA A:ILE100 4.5 11.7 1.0 N A:SER101 4.5 14.8 1.0 N A:GLY96 4.6 19.7 1.0 N A:LYS94 4.6 15.9 1.0 O A:HOH349 4.6 30.7 1.0 CA A:ASN97 4.7 20.6 1.0 CA A:ASP95 4.7 18.1 1.0 N A:GLY98 4.7 16.1 1.0 CB A:TYR99 4.8 15.6 1.0 C A:ASP95 4.8 25.1 1.0 O A:ASP93 4.9 14.0 1.0 C A:ILE100 5.0 14.9 1.0 C A:ASN97 5.0 20.4 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode


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 Binding Domain of ORAI1 in Complex with CA2+/Calmodulin Displays A Unique Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:18.4 occ:1.00 OD1 A:ASP56 2.3 19.3 1.0 O A:THR62 2.3 13.7 1.0 OD1 A:ASN60 2.4 14.2 1.0 O A:HOH356 2.4 19.5 1.0 OE1 A:GLU67 2.4 12.9 1.0 OD1 A:ASP58 2.5 19.8 1.0 OE2 A:GLU67 2.6 16.0 1.0 CD A:GLU67 2.9 16.9 1.0 CG A:ASP58 3.3 24.9 1.0 CG A:ASN60 3.4 20.7 1.0 CG A:ASP56 3.4 19.4 1.0 C A:THR62 3.6 13.4 1.0 OD2 A:ASP58 3.6 27.7 1.0 ND2 A:ASN60 4.0 19.8 1.0 N A:ASN60 4.2 18.8 1.0 OD2 A:ASP56 4.2 16.4 1.0 N A:THR62 4.3 13.6 1.0 CG A:GLU67 4.4 13.2 1.0 CB A:ASP56 4.4 14.0 1.0 CA A:ILE63 4.4 9.8 0.6 CA A:ASP56 4.4 19.2 1.0 CA A:ILE63 4.4 9.9 0.4 N A:ILE63 4.4 10.7 1.0 N A:ASP58 4.5 22.0 1.0 CB A:ASN60 4.5 27.7 1.0 OD2 A:ASP64 4.5 21.5 1.0 N A:ASP64 4.5 12.9 1.0 CA A:THR62 4.6 14.6 1.0 CB A:ASP58 4.6 25.7 1.0 N A:GLY59 4.6 24.0 1.0 C A:ASP56 4.6 17.9 1.0 OG1 A:THR62 4.7 14.2 1.0 CA A:ASN60 4.7 14.8 1.0 N A:GLY61 4.7 18.1 1.0 CG A:ASP64 4.8 19.4 1.0 N A:ALA57 4.8 16.7 1.0 CA A:ASP58 4.9 24.2 1.0 C A:ASP58 4.9 21.9 1.0 C A:ILE63 4.9 14.2 1.0 C A:ASN60 5.0 16.4 1.0

Y.Liu, X.Zheng, G.A.Mueller, M.Sobhany, E.F.Derose, Y.Zhang, R.E.London, L.Birnbaumer. Crystal Structure of Calmodulin Binding Domain of ORAI1 in Complex with CA2+*Calmodulin Displays A Unique Binding Mode. J.Biol.Chem. V. 287 43030 2012.
ISSN: ISSN 0021-9258
PubMed: 23109337
DOI: 10.1074/JBC.M112.380964