Manganese in PDB 7fq7: Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 1, 295 K)

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

The structure of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 1, 295 K), PDB code: 7fq7 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)	32.37 / 1.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.257, 45.593, 98.963, 90, 90, 90
R / Rfree (%)	12.8 / 15.9

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 1, 295 K) (pdb code 7fq7). 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 1, 295 K), PDB code: 7fq7:
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 1, 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 1, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.6 occ:0.47 O A:HOH430 2.0 40.4 0.5 O A:ASP116 2.2 16.8 0.5 O A:ASP116 2.2 16.8 0.5 ND1 A:HIS149 2.3 22.5 1.0 O A:HOH412 2.4 24.4 1.0 CE1 A:HIS149 3.1 24.8 1.0 HA A:ALA117 3.1 20.3 1.0 HE1 A:HIS149 3.2 29.7 1.0 HB3 A:HIS149 3.3 22.2 1.0 C A:ASP116 3.3 15.3 0.5 C A:ASP116 3.4 15.9 0.5 CG A:HIS149 3.4 21.3 1.0 HA A:HIS149 3.7 21.9 1.0 CB A:HIS149 3.8 18.5 1.0 CA A:ALA117 3.9 16.9 1.0 HB3 A:ASP116 4.0 23.1 0.5 HB2 A:ALA117 4.0 25.1 1.0 OD2 A:ASP116 4.1 22.6 0.5 N A:ALA117 4.1 15.9 1.0 O A:HOH430 4.1 39.4 0.5 CG A:ASP116 4.2 20.9 0.5 CA A:HIS149 4.3 18.3 1.0 HB2 A:ASP116 4.3 20.6 0.5 HB3 A:ASP116 4.3 20.6 0.5 NE2 A:HIS149 4.3 28.1 1.0 CB A:ASP116 4.4 19.2 0.5 CD2 A:HIS149 4.4 24.0 1.0 O A:HOH410 4.5 32.8 0.5 CB A:ALA117 4.5 20.9 1.0 H A:SER150 4.5 21.7 1.0 CA A:ASP116 4.5 15.9 0.5 CA A:ASP116 4.5 15.1 0.5 CB A:ASP116 4.6 17.1 0.5 OD1 A:ASP116 4.6 22.6 0.5 HB1 A:ALA117 4.7 25.1 1.0 HB2 A:HIS149 4.7 22.2 1.0 O A:SER148 4.8 26.1 1.0 H A:GLU118 4.8 22.4 0.5 H A:GLU118 4.9 19.9 0.5 H A:ALA117 4.9 19.1 0.5 H A:ALA117 4.9 19.1 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 1, 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 1, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:39.3 occ:0.52 OD1 A:ASP87 2.0 30.9 0.6 O A:HOH308 2.1 48.9 0.5 O A:HOH460 2.3 56.5 1.0 CG A:ASP87 2.9 31.6 0.6 OD2 A:ASP87 3.1 35.4 0.6 HB2 A:ASP87 3.6 35.5 0.4 O A:HOH456 3.6 43.2 1.0 O A:HOH308 4.2 52.9 0.5 CB A:ASP87 4.4 28.7 0.6 HA A:ASP87 4.4 32.2 0.4 HA A:ASP87 4.4 32.1 0.6 CB A:ASP87 4.4 29.6 0.4 CA A:ASP87 4.8 26.8 0.6 HB2 A:ASP87 4.8 34.4 0.6 CG A:ASP87 4.8 33.7 0.4 CA A:ASP87 4.8 26.9 0.4 HB3 A:ASP87 4.9 34.4 0.6 N A:ASP87 4.9 26.2 0.6 N A:ASP87 4.9 26.1 0.4

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 1, 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 1, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:40.3 occ:0.20 O A:HOH451 2.0 47.4 1.0 O A:HOH457 2.0 53.2 1.0 O A:HOH351 2.0 38.3 1.0 O A:HOH311 2.5 53.8 1.0 HG A:SER77 3.8 23.1 1.0 HB2 A:ASP79 4.2 27.4 1.0 O A:HOH413 4.2 23.7 1.0 HB2 A:SER77 4.4 20.1 1.0 OD2 A:ASP79 4.4 40.6 1.0 OG A:SER77 4.5 19.2 1.0 HB3 A:SER77 4.6 20.1 1.0 CB A:SER77 4.7 16.7 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.