Calcium in PDB 3v1w: Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin

The structure of Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin, PDB code: 3v1w was solved by A.K.Subramanian, M.N.Nissen, K.M.Lewis, E.J.Sanchez, A.K.Muralidharan, C.Kang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.95 / 1.91
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	59.082, 144.592, 110.965, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22.2

The structure of Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Calcium atom in the Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin (pdb code 3v1w). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin, PDB code: 3v1w:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca406 b:35.8 occ:0.63 OD1 A:ASN17 2.3 38.6 1.0 O A:LEU74 2.5 22.1 1.0 OD2 A:ASP80 2.5 27.6 1.0 O A:VAL18 2.5 29.6 1.0 O A:HOH501 2.6 35.1 1.0 N A:VAL18 3.2 26.7 1.0 CG A:ASP80 3.4 31.5 1.0 C A:VAL18 3.4 33.7 1.0 CG A:ASN17 3.4 42.1 1.0 C A:LEU74 3.5 25.0 1.0 NZ A:LYS79 3.5 35.6 1.0 C A:ASN17 3.6 33.4 1.0 OD1 A:ASP80 3.8 32.5 1.0 CA A:VAL75 3.8 23.6 1.0 CA A:ASN17 3.8 30.8 1.0 CA A:VAL18 3.9 24.0 1.0 N A:ASP76 3.9 26.5 1.0 N A:VAL75 4.1 20.1 1.0 CB A:ASN17 4.2 36.5 1.0 O A:ASN17 4.4 27.6 1.0 ND2 A:ASN17 4.4 58.7 1.0 C A:VAL75 4.4 25.7 1.0 CB A:LEU74 4.4 22.9 1.0 CB A:ASP80 4.5 31.0 1.0 N A:ASN19 4.5 30.2 1.0 CB A:VAL18 4.5 26.2 1.0 CA A:LEU74 4.5 17.7 1.0 CB A:ASP76 4.6 25.1 1.0 CE A:LYS79 4.9 58.6 1.0 CA A:ASN19 4.9 27.9 1.0 CA A:ASP76 4.9 29.1 1.0 CB A:VAL75 5.0 23.2 1.0

Calcium binding site 2 out of 4 in the Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca407 b:23.8 occ:0.52 O A:HOH875 2.4 40.6 1.0 OG1 A:THR277 2.4 33.3 1.0 OG1 A:THR229 2.4 20.1 1.0 OE1 A:GLU199 2.4 22.4 1.0 OE2 A:GLU199 2.4 25.9 1.0 O A:THR277 2.5 29.6 1.0 CD A:GLU199 2.8 27.2 1.0 O A:HOH731 3.1 38.4 1.0 C A:THR277 3.3 36.3 1.0 CA A:THR277 3.4 29.6 1.0 CB A:THR277 3.4 34.2 1.0 CB A:THR229 3.6 20.8 1.0 N A:THR229 4.0 19.7 1.0 O A:HOH694 4.0 41.3 1.0 O A:HOH546 4.0 26.0 1.0 CG A:GLU199 4.3 16.1 1.0 O A:HOH552 4.3 26.2 1.0 CA A:THR229 4.4 18.5 1.0 CE A:MET202 4.4 33.4 1.0 O A:HOH764 4.5 29.3 1.0 CG2 A:THR277 4.5 28.8 1.0 N A:ASP278 4.6 29.5 1.0 O A:HOH682 4.7 35.1 1.0 CG2 A:THR229 4.7 18.0 1.0 N A:THR277 4.8 27.4 1.0 O A:HOH502 4.9 17.9 1.0 C A:SER228 5.0 23.2 1.0

Calcium binding site 3 out of 4 in the Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca408 b:36.8 occ:0.57 O A:THR189 2.2 27.0 1.0 O A:HOH876 2.3 37.8 1.0 O A:HOH520 2.4 26.1 1.0 O A:HOH581 2.4 32.5 1.0 OG1 A:THR189 2.6 30.5 1.0 O A:HOH621 2.9 35.3 1.0 C A:THR189 3.3 26.8 1.0 CB A:THR189 3.4 35.7 1.0 O A:HOH578 3.4 32.2 1.0 CA A:THR189 4.0 23.2 1.0 OD2 A:ASP196 4.0 21.0 1.0 O A:HOH702 4.1 40.1 1.0 OE1 A:GLU194 4.1 25.1 1.0 O A:HOH878 4.1 49.4 1.0 N A:LEU190 4.3 20.3 1.0 O A:LEU188 4.4 27.4 1.0 O A:HOH724 4.6 41.5 1.0 OD1 A:ASP196 4.6 21.3 1.0 CA A:LEU190 4.6 23.6 1.0 CG2 A:THR189 4.7 39.9 1.0 CG A:ASP196 4.7 22.4 1.0 OG1 A:THR207 4.8 24.1 1.0 CD A:GLU194 5.0 25.9 1.0

Calcium binding site 4 out of 4 in the Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca409 b:30.0 occ:0.55 O A:HOH943 2.3 39.0 1.0 O A:HOH1008 2.3 49.4 1.0 O A:ASP210 2.4 22.8 1.0 O A:PRO212 2.4 23.7 1.0 O A:HOH660 2.4 35.4 1.0 OE1 A:GLU217 2.4 25.3 1.0 OE2 A:GLU217 2.7 40.2 1.0 CD A:GLU217 2.9 30.5 1.0 C A:PRO212 3.5 22.6 1.0 C A:ASP210 3.5 22.7 1.0 CA A:ASN213 3.9 19.0 1.0 CB A:ASP210 4.0 22.8 1.0 ND2 A:ASN213 4.0 19.2 1.0 N A:ASN213 4.2 19.8 1.0 O A:HOH863 4.2 39.6 1.0 C A:LYS211 4.4 28.4 1.0 N A:SER214 4.4 17.9 1.0 O A:HOH766 4.4 43.5 1.0 CA A:ASP210 4.4 22.9 1.0 N A:PRO212 4.4 24.2 1.0 CG A:GLU217 4.4 23.9 1.0 N A:LYS211 4.5 21.9 1.0 CA A:LYS211 4.5 15.6 1.0 CA A:PRO212 4.6 22.8 1.0 C A:ASN213 4.6 21.0 1.0 O A:LYS211 4.7 23.8 1.0 O A:HOH615 4.8 31.2 1.0 CG A:ASN213 4.8 20.0 1.0 CB A:ASN213 4.9 17.6 1.0

A.K.Subramanian, M.N.Nissen, K.M.Lewis, E.J.Sanchez, A.K.Muralidharan, C.Kang. Molecular Basis For Multiple Ligand Binding of Calsequestrin and Potential Inhibition By Caffeine and Gallocatecin To Be Published.