Calcium in PDB 9ni0: L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)

All present enzymatic activity of L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form):
1.5.1.3;

The structure of L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form), PDB code: 9ni0 was solved by S.D.E.Fried, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.70 / 1.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.597, 58.812, 71.276, 90, 102.39, 90
R / Rfree (%)	19.8 / 22.1

The binding sites of Calcium atom in the L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form) (pdb code 9ni0). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form), PDB code: 9ni0:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:40.8 occ:1.00 O A:MET16 2.2 27.4 1.0 O A:HOH393 2.5 41.8 1.0 O A:HOH348 2.8 30.0 1.0 C A:MET16 3.4 24.5 1.0 N A:MET16 3.7 28.9 1.0 O A:GLU17 4.1 35.2 1.0 CA A:MET16 4.2 29.9 1.0 C A:GLU17 4.3 28.2 1.0 N A:GLU17 4.4 34.6 1.0 C A:GLY15 4.5 23.6 1.0 CA A:GLU17 4.5 36.2 1.0 CA A:GLY15 4.5 17.1 1.0 C5D A:NAP201 4.6 26.6 0.5 O A:ASN18 4.6 22.4 1.0 C4D A:NAP201 4.7 32.3 0.5 OD1 A:ASP122 4.9 28.2 1.0 C5D A:NAP201 4.9 26.6 0.5 C4D A:NAP201 4.9 32.2 0.5 N A:ASN18 5.0 23.4 1.0 O3D A:NAP201 5.0 42.2 0.5

Calcium binding site 2 out of 2 in the L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of L54A Mutant of E. Coli Dihydrofolate Reductase Complexed with Nicotinamide Adenine Dinucleotide Phosphate (Oxidized Form) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:30.5 occ:1.00 O B:MET16 2.3 24.1 1.0 O B:HOH410 2.3 34.4 1.0 O B:HOH361 2.3 29.3 1.0 O B:HOH402 2.5 43.1 1.0 O B:HOH382 2.9 29.3 1.0 C B:MET16 3.4 19.3 1.0 N B:MET16 3.7 21.1 1.0 O B:GLU17 4.2 32.2 0.7 CA B:MET16 4.3 23.2 1.0 O B:GLU17 4.3 32.1 0.3 N B:GLU17 4.4 29.4 0.7 C B:GLU17 4.4 28.2 0.7 N B:GLU17 4.4 29.3 0.3 C B:GLU17 4.4 28.1 0.3 OD1 B:ASP122 4.5 24.8 1.0 C B:GLY15 4.5 18.3 1.0 CA B:GLU17 4.5 31.0 0.7 CA B:GLU17 4.5 30.9 0.3 O B:HOH304 4.5 32.3 1.0 CA B:GLY15 4.6 16.8 1.0 O B:ASN18 4.7 22.3 1.0 C4D B:NAP201 4.7 30.5 0.6 C5D B:NAP201 4.7 26.4 0.6 OD2 B:ASP122 4.9 28.1 1.0

S.D.E.Fried, S.Mukherjee, Y.Mao, S.G.Boxer. Role of Electrostatics in Hydride Transfer By Dihydrofolate Reductase To Be Published.