Calcium in PDB 5w3q: L28F E.Coli Dhfr in Complex with Nadph

All present enzymatic activity of L28F E.Coli Dhfr in Complex with Nadph:
1.5.1.3;

The structure of L28F E.Coli Dhfr in Complex with Nadph, PDB code: 5w3q was solved by D.Oyen, P.E.Wright, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.17 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.337, 45.166, 97.770, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 16.8

The binding sites of Calcium atom in the L28F E.Coli Dhfr in Complex with Nadph (pdb code 5w3q). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the L28F E.Coli Dhfr in Complex with Nadph, PDB code: 5w3q:

Calcium binding site 1 out of 1 in the L28F E.Coli Dhfr in Complex with Nadph


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of L28F E.Coli Dhfr in Complex with Nadph within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:13.8 occ:1.00 O A:ASP116 2.3 13.5 1.0 O A:HOH330 2.4 19.0 1.0 O A:HOH480 2.4 14.1 1.0 ND1 A:HIS149 2.7 13.8 1.0 HA A:ALA117 3.4 14.0 1.0 CE1 A:HIS149 3.5 13.3 1.0 HE1 A:HIS149 3.5 16.0 1.0 C A:ASP116 3.5 12.1 1.0 HB3 A:HIS149 3.6 18.0 1.0 HA A:HIS149 3.6 17.9 1.0 CG A:HIS149 3.7 13.1 1.0 CB A:HIS149 4.0 15.0 1.0 HB3 A:ASP116 4.1 16.7 1.0 CA A:ALA117 4.2 11.7 1.0 HB2 A:ASP116 4.3 16.7 1.0 CA A:HIS149 4.3 14.9 1.0 N A:ALA117 4.3 11.8 1.0 O A:HOH411 4.4 26.8 1.0 O A:HOH522 4.4 26.8 1.0 H A:SER150 4.4 16.3 1.0 O A:SER148 4.5 20.4 1.0 CB A:ASP116 4.5 13.9 1.0 HB2 A:ALA117 4.6 14.7 1.0 O A:HOH444 4.6 22.7 1.0 CA A:ASP116 4.7 11.9 1.0 NE2 A:HIS149 4.7 14.9 1.0 H A:GLU118 4.8 17.0 1.0 CD2 A:HIS149 4.8 14.4 1.0 HB2 A:HIS149 5.0 18.0 1.0 CB A:ALA117 5.0 12.2 1.0

D.Oyen, R.B.Fenwick, P.C.Aoto, R.L.Stanfield, I.A.Wilson, H.J.Dyson, P.E.Wright. Defining the Structural Basis For Allosteric Product Release From E. Coli Dihydrofolate Reductase Using uc(Nmr) Relaxation Dispersion. J. Am. Chem. Soc. V. 139 11233 2017.
ISSN: ESSN 1520-5126
PubMed: 28737940
DOI: 10.1021/JACS.7B05958