Calcium in PDB 4p3q: Room-Temperature Wt Dhfr, Time-Averaged Ensemble

All present enzymatic activity of Room-Temperature Wt Dhfr, Time-Averaged Ensemble:
1.5.1.3;

The structure of Room-Temperature Wt Dhfr, Time-Averaged Ensemble, PDB code: 4p3q was solved by D.A.Keedy, H.Van Den Bedem, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.34 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.320, 45.510, 98.910, 90.00, 90.00, 90.00
R / Rfree (%)	11.8 / 15.3

The binding sites of Calcium atom in the Room-Temperature Wt Dhfr, Time-Averaged Ensemble (pdb code 4p3q). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Room-Temperature Wt Dhfr, Time-Averaged Ensemble, PDB code: 4p3q:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Room-Temperature Wt Dhfr, Time-Averaged Ensemble


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Room-Temperature Wt Dhfr, Time-Averaged Ensemble within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:10.5 occ:0.01 OE2 A:GLU101 4.5 9.3 0.0 OE1 A:GLU101 4.8 9.1 0.0

Calcium binding site 2 out of 2 in the Room-Temperature Wt Dhfr, Time-Averaged Ensemble


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Room-Temperature Wt Dhfr, Time-Averaged Ensemble within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:11.0 occ:0.01 HG21 A:VAL10 2.3 10.3 0.0 HB2 A:ASP11 2.6 10.1 0.0 OD1 A:ASP11 3.0 10.8 0.0 CG2 A:VAL10 3.1 10.3 0.0 O A:GLU118 3.1 10.4 0.0 HG22 A:VAL10 3.2 10.3 0.0 HG23 A:VAL10 3.3 10.6 0.0 CB A:ASP11 3.5 10.0 0.0 CG A:ASP11 3.6 10.4 0.0 O A:VAL10 3.6 9.6 0.0 HG22 A:VAL13 3.8 9.7 0.0 HB3 A:ASP11 4.0 10.1 0.0 C A:VAL10 4.0 9.6 0.0 O A:VAL119 4.0 10.3 0.0 C A:GLU118 4.3 10.5 0.0 CB A:VAL10 4.3 10.1 0.0 N A:ASP11 4.4 9.7 0.0 HG12 A:VAL10 4.5 10.2 0.0 CA A:ASP11 4.5 9.7 0.0 HA A:GLU118 4.7 10.6 0.0 CA A:VAL10 4.7 9.6 0.0 CG2 A:VAL13 4.7 9.5 0.0 OD2 A:ASP11 4.8 10.4 0.0 HB2 A:GLU118 4.9 11.3 0.0 H A:ASP11 4.9 9.7 0.0 C A:VAL119 5.0 10.5 0.0 CG1 A:VAL10 5.0 10.2 0.0

D.A.Keedy, H.Van Den Bedem, D.A.Sivak, G.A.Petsko, D.Ringe, M.A.Wilson, J.S.Fraser. Crystal Cryocooling Distorts Conformational Heterogeneity in A Model Michaelis Complex of Dhfr. Structure V. 22 899 2014.
ISSN: ISSN 1878-4186
PubMed: 24882744
DOI: 10.1016/J.STR.2014.04.016