Calcium in PDB 4pwh: Crystal Structure of V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester

The structure of Crystal Structure of V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester, PDB code: 4pwh was solved by T.Yokoyama, Y.Kosaka, M.Mizuguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.97 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.271, 85.468, 64.002, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.9

The binding sites of Calcium atom in the Crystal Structure of V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester (pdb code 4pwh). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester, PDB code: 4pwh:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester


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 V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:62.5 occ:1.00 ND1 A:HIS56 2.5 27.9 1.0 SG A:CYS10 2.7 43.8 1.0 CE1 A:HIS56 3.2 24.7 1.0 N A:CYS10 3.5 51.2 1.0 CG A:HIS56 3.6 23.4 1.0 CB A:HIS56 4.1 18.5 1.0 CB A:CYS10 4.2 43.4 1.0 NH2 A:ARG104 4.3 59.8 1.0 NE2 A:HIS56 4.4 27.4 1.0 CA A:CYS10 4.4 36.6 1.0 CG A:MET13 4.5 21.2 1.0 CD2 A:HIS56 4.7 24.9 1.0 CB A:MET13 4.7 11.6 1.0 CA A:HIS56 4.9 15.8 1.0 O A:CYS10 5.0 29.9 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester


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 V30M Mutant Human Transthyretin Complexed with Caffeic Acid 1,1-Dimethylallyl Ester within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:49.6 occ:1.00 OE1 A:GLU66 2.4 25.9 1.0 O A:ASP99 2.8 25.5 1.0 OD1 A:ASP99 2.8 49.7 1.0 CD A:GLU66 3.3 28.2 1.0 OE2 A:GLU66 3.6 22.2 1.0 C A:ASP99 3.7 27.8 1.0 CG A:ASP99 4.0 41.1 1.0 CA A:ASP99 4.0 23.4 1.0 O A:HOH331 4.3 30.2 1.0 CG A:GLU66 4.6 29.2 1.0 CB A:ASP99 4.6 30.7 1.0 OD2 A:ASP99 4.9 49.8 1.0 N A:SER100 5.0 22.4 1.0

T.Yokoyama, Y.Kosaka, M.Mizuguchi. Inhibitory Activities of Propolis and Its Promising Component, Caffeic Acid Phenethyl Ester, Against Amyloidogenesis of Human Transthyretin J.Med.Chem. V. 57 8928 2014.
ISSN: ISSN 0022-2623
PubMed: 25314129
DOI: 10.1021/JM500997M