Manganese in PDB 7fq8: Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K), PDB code: 7fq8 was solved by J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.46 / 1.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.289, 45.651, 99.027, 90, 90, 90
R / Rfree (%)	12.6 / 16.4

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K) (pdb code 7fq8). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K), PDB code: 7fq8:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.8 occ:0.47 O A:HOH424 2.0 43.6 0.5 O A:ASP116 2.2 17.9 0.6 O A:ASP116 2.2 17.1 0.4 ND1 A:HIS149 2.3 23.6 1.0 O A:HOH408 2.4 25.4 1.0 CE1 A:HIS149 3.1 26.7 1.0 HA A:ALA117 3.1 19.7 1.0 HE1 A:HIS149 3.1 32.0 1.0 HB3 A:HIS149 3.3 23.2 1.0 C A:ASP116 3.4 15.7 0.6 CG A:HIS149 3.4 22.3 1.0 C A:ASP116 3.4 17.0 0.4 HA A:HIS149 3.7 22.6 1.0 CB A:HIS149 3.8 19.3 1.0 O A:HOH424 3.8 54.1 0.5 CA A:ALA117 3.9 16.4 1.0 OD2 A:ASP116 4.0 23.3 0.6 HB3 A:ASP116 4.0 20.8 0.6 HB2 A:ALA117 4.1 25.4 1.0 N A:ALA117 4.1 16.1 1.0 CG A:ASP116 4.2 20.6 0.6 HB2 A:ASP116 4.3 23.8 0.4 NE2 A:HIS149 4.3 28.9 1.0 CA A:HIS149 4.3 18.8 1.0 HB3 A:ASP116 4.3 23.8 0.4 CD2 A:HIS149 4.4 24.9 1.0 CB A:ASP116 4.4 17.3 0.6 H A:SER150 4.5 21.9 1.0 CB A:ALA117 4.5 21.2 1.0 CA A:ASP116 4.5 15.8 0.6 O A:HOH387 4.5 32.4 0.4 CA A:ASP116 4.6 17.2 0.4 CB A:ASP116 4.6 19.8 0.4 HB2 A:HIS149 4.7 23.2 1.0 OD1 A:ASP116 4.7 23.3 0.6 HB1 A:ALA117 4.7 25.4 1.0 O A:SER148 4.8 28.5 1.0 H A:GLU118 4.9 23.9 0.6 H A:GLU118 4.9 23.0 0.4 H A:ALA117 4.9 19.4 0.5 H A:ALA117 4.9 19.4 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:43.8 occ:0.64 OD1 A:ASP87 2.1 33.1 0.6 O A:HOH305 2.1 45.6 0.5 O A:HOH455 2.2 61.5 1.0 CG A:ASP87 2.9 33.2 0.6 OD2 A:ASP87 3.1 38.1 0.6 O A:HOH458 3.5 54.7 1.0 HB2 A:ASP87 3.6 39.6 0.4 O A:HOH305 4.3 47.8 0.5 CB A:ASP87 4.4 29.7 0.6 HA A:ASP87 4.4 33.4 0.6 HA A:ASP87 4.4 35.6 0.4 CB A:ASP87 4.4 33.0 0.4 CA A:ASP87 4.8 27.8 0.6 CA A:ASP87 4.8 29.7 0.4 CG A:ASP87 4.8 36.9 0.4 HB3 A:ASP87 4.8 35.6 0.6 HB2 A:ASP87 4.9 35.6 0.6 N A:ASP87 4.9 28.4 0.4 N A:ASP87 4.9 26.9 0.6

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 2, 310 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:53.5 occ:0.22 O A:HOH459 1.9 66.2 1.0 O A:HOH349 2.1 45.8 1.0 O A:HOH449 2.1 64.0 1.0 O A:HOH315 2.4 65.2 1.0 HG A:SER77 3.8 24.2 1.0 HB2 A:ASP79 4.1 28.2 1.0 OD2 A:ASP79 4.2 42.0 1.0 O A:HOH412 4.2 24.2 1.0 HB2 A:SER77 4.5 21.5 1.0 OG A:SER77 4.6 20.2 1.0 HB3 A:SER77 4.8 21.5 1.0 CB A:SER77 4.9 17.9 1.0 CB A:ASP79 4.9 23.5 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Single-Crystal, Multi-Temperature Experiment of Dhfr:Nadp+:Fol Complex To Be Published.