Manganese in PDB 7fq9: Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 3, 295 K)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 3, 295 K):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 3, 295 K), PDB code: 7fq9 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)	41.44 / 1.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.27, 45.629, 98.969, 90, 90, 90
R / Rfree (%)	13.1 / 15.9

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 3, 295 K) (pdb code 7fq9). 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 3, 295 K), PDB code: 7fq9:
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 3, 295 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 3, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:18.6 occ:0.46 O A:HOH433 2.0 43.6 0.5 O A:ASP116 2.2 17.8 0.5 O A:ASP116 2.2 17.9 0.5 ND1 A:HIS149 2.3 23.8 1.0 O A:HOH405 2.4 26.3 1.0 CE1 A:HIS149 3.1 26.7 1.0 HA A:ALA117 3.1 21.8 1.0 HE1 A:HIS149 3.2 32.0 1.0 C A:ASP116 3.3 16.7 0.5 C A:ASP116 3.4 16.9 0.5 HB3 A:HIS149 3.4 24.2 1.0 CG A:HIS149 3.4 22.1 1.0 HA A:HIS149 3.7 23.8 1.0 CB A:HIS149 3.8 20.1 1.0 CA A:ALA117 3.9 18.2 1.0 HB3 A:ASP116 4.0 24.3 0.5 HB2 A:ALA117 4.0 26.3 1.0 N A:ALA117 4.1 17.1 1.0 O A:HOH433 4.1 41.4 0.6 OD2 A:ASP116 4.1 24.0 0.5 CG A:ASP116 4.2 22.4 0.5 HB2 A:ASP116 4.3 22.8 0.5 HB3 A:ASP116 4.3 22.8 0.5 CA A:HIS149 4.3 19.8 1.0 NE2 A:HIS149 4.3 29.1 1.0 CB A:ASP116 4.4 20.2 0.5 CD2 A:HIS149 4.4 24.6 1.0 O A:HOH414 4.5 32.2 0.5 CB A:ALA117 4.5 21.9 1.0 H A:SER150 4.5 23.0 1.0 CA A:ASP116 4.5 17.4 0.5 CA A:ASP116 4.5 17.0 0.5 CB A:ASP116 4.6 19.0 0.5 OD1 A:ASP116 4.6 23.2 0.5 HB2 A:HIS149 4.7 24.2 1.0 HB1 A:ALA117 4.7 26.3 1.0 O A:SER148 4.7 27.1 1.0 H A:GLU118 4.8 23.5 0.5 H A:GLU118 4.9 22.1 0.5 H A:ALA117 4.9 20.5 0.5 H A:ALA117 4.9 20.5 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 3, 295 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 3, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:40.6 occ:0.53 O A:HOH305 2.1 50.3 0.5 OD1 A:ASP87 2.1 30.6 0.6 O A:HOH462 2.4 57.0 1.0 CG A:ASP87 3.0 32.5 0.6 OD2 A:ASP87 3.2 37.2 0.6 HB2 A:ASP87 3.6 37.0 0.5 O A:HOH458 3.6 42.4 1.0 O A:HOH305 4.2 53.3 0.5 HA A:ASP87 4.4 34.0 0.5 HA A:ASP87 4.4 33.4 0.6 CB A:ASP87 4.4 29.6 0.6 CB A:ASP87 4.4 30.8 0.5 CG A:ASP87 4.7 34.5 0.5 CA A:ASP87 4.8 27.9 0.6 CA A:ASP87 4.8 28.4 0.5 HB2 A:ASP87 4.8 35.5 0.6 N A:ASP87 4.9 26.8 0.6 N A:ASP87 4.9 27.0 0.5 HB3 A:ASP87 4.9 35.5 0.6

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 3, 295 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 3, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:41.7 occ:0.20 O A:HOH457 2.0 53.9 1.0 O A:HOH334 2.0 41.3 1.0 O A:HOH451 2.0 48.1 1.0 O A:HOH308 2.4 54.4 1.0 HG A:SER77 3.6 23.9 1.0 HB2 A:ASP79 4.1 28.1 1.0 O A:HOH415 4.2 25.3 1.0 HB2 A:SER77 4.3 22.1 1.0 OD2 A:ASP79 4.3 40.1 1.0 OG A:SER77 4.4 19.9 1.0 HB3 A:SER77 4.6 22.1 1.0 CB A:SER77 4.7 18.4 1.0 CB A:ASP79 5.0 23.4 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.