Calcium in PDB 4gh8: Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase

All present enzymatic activity of Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase:
1.5.1.3;

The structure of Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase, PDB code: 4gh8 was solved by J.B.French, C.T.Liu, P.Hanoian, T.H.Pringle, S.Hammes-Schiffer, S.J.Benkovic, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.245, 63.773, 62.439, 90.00, 106.82, 90.00
R / Rfree (%)	20.3 / 24.5

The binding sites of Calcium atom in the Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase (pdb code 4gh8). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase, PDB code: 4gh8:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase


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 A 'Humanized' E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca203 b:27.7 occ:1.00 O B:HOH365 2.2 28.1 1.0 O B:GLU53 2.3 18.3 1.0 O B:ARG56 2.3 21.8 1.0 OE1 B:GLU53 2.5 20.4 1.0 CD B:GLU53 3.4 23.4 1.0 C B:GLU53 3.5 18.9 1.0 C B:ARG56 3.5 22.8 1.0 CG B:GLU53 3.9 20.2 1.0 N B:ARG56 3.9 22.3 1.0 NH1 B:ARG75 4.0 24.2 1.0 CA B:ARG56 4.2 22.2 1.0 O B:LYS54 4.4 22.0 1.0 C B:LYS54 4.4 21.8 1.0 N B:LYS54 4.4 19.1 1.0 OE2 B:GLU53 4.4 19.4 1.0 CA B:GLU53 4.4 18.9 1.0 CB B:ARG56 4.5 22.8 1.0 CA B:LYS54 4.5 20.7 1.0 N B:PRO57 4.6 22.7 1.0 CB B:GLU53 4.7 18.6 1.0 CD B:PRO57 4.8 23.9 1.0 N B:ASN55 4.8 22.2 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase


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 A 'Humanized' E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:26.2 occ:1.00 O A:HOH355 2.3 19.6 1.0 O A:HOH354 2.4 18.5 1.0 OD1 A:ASP131 2.4 25.1 1.0 OD2 A:ASP131 2.4 25.3 1.0 OE1 A:GLU133 2.5 37.6 1.0 CG A:ASP131 2.8 24.0 1.0 CD A:GLU133 3.3 39.1 1.0 OE2 A:GLU133 3.6 41.6 1.0 CB A:ASP131 4.3 23.7 1.0 NH2 A:ARG12 4.3 28.4 1.0 O A:TYR132 4.5 29.0 1.0 CG A:GLU133 4.7 35.9 1.0 C A:TYR132 5.0 28.8 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of A 'Humanized' E. Coli Dihydrofolate Reductase


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 A 'Humanized' E. Coli Dihydrofolate Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:18.6 occ:1.00 O A:GLU53 2.2 17.5 1.0 O A:HOH370 2.3 31.3 1.0 O A:ARG56 2.3 19.9 1.0 OE1 A:GLU53 2.4 24.6 1.0 C A:GLU53 3.4 19.3 1.0 CD A:GLU53 3.4 19.3 1.0 C A:ARG56 3.5 20.0 1.0 CG A:GLU53 3.8 20.0 1.0 NH1 A:ARG75 3.9 18.8 1.0 N A:ARG56 4.0 18.4 1.0 N A:LYS54 4.2 19.3 1.0 CA A:ARG56 4.2 19.0 1.0 CA A:GLU53 4.3 18.5 1.0 C A:LYS54 4.3 20.4 1.0 CA A:LYS54 4.4 20.2 1.0 OE2 A:GLU53 4.4 21.9 1.0 O A:LYS54 4.5 20.4 1.0 N A:PRO57 4.5 20.8 1.0 O A:HOH373 4.5 28.1 1.0 CB A:ARG56 4.6 19.8 1.0 CB A:GLU53 4.6 18.2 1.0 CD A:PRO57 4.7 21.6 1.0 N A:ASN55 4.7 20.1 1.0

C.T.Liu, P.Hanoian, J.B.French, T.H.Pringle, S.Hammes-Schiffer, S.J.Benkovic. Functional Significance of Evolving Protein Sequence in Dihydrofolate Reductase From Bacteria to Humans. Proc.Natl.Acad.Sci.Usa V. 110 10159 2013.
ISSN: ISSN 0027-8424
PubMed: 23733948
DOI: 10.1073/PNAS.1307130110