Manganese in PDB 8ucx: Dihydrofolate Reductase Complexed with Folate

The structure of Dihydrofolate Reductase Complexed with Folate, PDB code: 8ucx 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)	36.91 / 1.57
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	104.4, 104.4, 33.908, 90, 90, 90
R / Rfree (%)	18.6 / 21.7

The binding sites of Manganese atom in the Dihydrofolate Reductase Complexed with Folate (pdb code 8ucx). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Dihydrofolate Reductase Complexed with Folate, PDB code: 8ucx:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dihydrofolate Reductase Complexed with Folate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Dihydrofolate Reductase Complexed with Folate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:35.5 occ:1.00 O A:HOH393 2.2 39.0 1.0 OD1 A:ASP116 2.2 31.5 1.0 O A:HOH311 2.3 37.8 1.0 OE2 A:GLU118 2.3 32.3 1.0 O A:HOH402 2.4 46.1 1.0 O A:HOH316 2.5 38.5 1.0 CG A:ASP116 3.2 43.9 1.0 CD A:GLU118 3.3 30.6 1.0 OD2 A:ASP116 3.5 44.5 1.0 OE1 A:GLU118 3.5 29.1 1.0 O A:ASP116 4.1 27.9 1.0 C A:ASP116 4.4 27.4 1.0 CG2 A:VAL10 4.4 32.7 1.0 CB A:ASP116 4.5 28.4 1.0 CG A:GLU118 4.6 30.8 1.0 CA A:ASP116 4.7 22.4 1.0 N A:ALA117 4.9 28.2 1.0

Manganese binding site 2 out of 3 in the Dihydrofolate Reductase Complexed with Folate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Dihydrofolate Reductase Complexed with Folate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:40.1 occ:1.00 O A:HOH429 2.1 36.9 1.0 OXT A:ARG159 2.3 24.4 1.0 O A:HOH405 2.4 44.3 1.0 O A:HOH354 2.5 40.8 1.0 O A:HOH333 2.6 41.2 1.0 C A:ARG159 3.3 32.9 1.0 O A:ARG159 3.6 27.0 1.0 O A:ASP131 4.1 24.9 1.0 CA A:ARG159 4.6 21.4 1.0 CB A:ARG159 4.8 24.9 1.0

Manganese binding site 3 out of 3 in the Dihydrofolate Reductase Complexed with Folate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Dihydrofolate Reductase Complexed with Folate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:38.2 occ:1.00 O A:HOH403 2.1 39.1 1.0 ND1 A:HIS45 2.3 31.5 1.0 O A:HOH408 2.3 33.9 1.0 O A:HOH427 2.4 40.1 1.0 O A:HOH410 2.5 35.8 1.0 O A:HOH404 2.6 42.8 1.0 CE1 A:HIS45 3.2 36.6 1.0 CG A:HIS45 3.3 24.8 1.0 CB A:HIS45 3.7 17.8 1.0 NE2 A:HIS45 4.3 37.1 1.0 O A:HOH411 4.3 30.1 1.0 O A:HOH419 4.4 31.6 1.0 CD2 A:HIS45 4.4 31.9 1.0 O A:HOH385 4.5 25.4 1.0 O A:HOH389 4.8 24.1 1.0 CE A:MET16 4.9 51.3 0.5 O A:HOH422 4.9 36.1 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.