Manganese in PDB 7fqc: Dhfr:Nadp+:Fol Complex (Crystal 2, Pass 1, 295 K)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex (Crystal 2, Pass 1, 295 K):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex (Crystal 2, Pass 1, 295 K), PDB code: 7fqc 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)	33.56 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.26, 45.634, 99.031, 90, 90, 90
R / Rfree (%)	12.7 / 16

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex (Crystal 2, Pass 1, 295 K) (pdb code 7fqc). 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 2, Pass 1, 295 K), PDB code: 7fqc:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 2, 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 2, Pass 1, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:18.4 occ:0.41 O A:HOH430 2.0 45.1 0.5 O A:ASP116 2.2 17.2 0.6 O A:ASP116 2.2 17.0 0.4 ND1 A:HIS149 2.3 23.4 1.0 O A:HOH411 2.4 25.1 1.0 CE1 A:HIS149 3.1 25.8 1.0 HA A:ALA117 3.1 21.3 1.0 HE1 A:HIS149 3.2 30.9 1.0 HB3 A:HIS149 3.3 23.8 1.0 C A:ASP116 3.4 15.8 0.6 C A:ASP116 3.4 16.6 0.4 CG A:HIS149 3.4 21.7 1.0 HA A:HIS149 3.7 21.2 1.0 CB A:HIS149 3.8 19.9 1.0 CA A:ALA117 3.9 17.8 1.0 HB2 A:ALA117 4.0 25.5 1.0 HB3 A:ASP116 4.0 22.0 0.6 O A:HOH430 4.0 40.8 0.6 N A:ALA117 4.1 16.5 1.0 OD2 A:ASP116 4.1 22.2 0.6 CG A:ASP116 4.2 21.0 0.6 HB2 A:ASP116 4.3 21.2 0.4 CA A:HIS149 4.3 17.7 1.0 NE2 A:HIS149 4.3 28.3 1.0 HB3 A:ASP116 4.3 21.2 0.4 CB A:ASP116 4.4 18.4 0.6 CD2 A:HIS149 4.4 24.2 1.0 CB A:ALA117 4.4 21.2 1.0 H A:SER150 4.5 22.4 1.0 O A:HOH419 4.5 34.0 0.4 CA A:ASP116 4.5 16.3 0.6 CA A:ASP116 4.6 16.3 0.4 CB A:ASP116 4.6 17.6 0.4 OD1 A:ASP116 4.7 23.4 0.6 HB2 A:HIS149 4.7 23.8 1.0 HB1 A:ALA117 4.7 25.5 1.0 O A:SER148 4.8 26.2 1.0 H A:GLU118 4.9 22.8 0.5 H A:GLU118 4.9 21.7 0.5 H A:ALA117 4.9 19.9 0.5 H A:ALA117 4.9 19.9 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 2, 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 2, Pass 1, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:41.1 occ:0.56 OD1 A:ASP87 2.1 30.6 0.6 O A:HOH313 2.2 47.7 0.5 O A:HOH460 2.3 57.5 1.0 CG A:ASP87 3.0 31.9 0.6 OD2 A:ASP87 3.2 37.1 0.6 O A:HOH456 3.5 43.8 1.0 HB2 A:ASP87 3.6 36.6 0.4 O A:HOH313 4.2 52.8 0.5 CB A:ASP87 4.4 29.4 0.6 HA A:ASP87 4.4 32.9 0.6 HA A:ASP87 4.4 33.4 0.4 CB A:ASP87 4.4 30.5 0.4 CG A:ASP87 4.7 33.8 0.4 CA A:ASP87 4.8 27.4 0.6 CA A:ASP87 4.8 27.9 0.4 HB2 A:ASP87 4.9 35.3 0.6 HB3 A:ASP87 4.9 35.3 0.6 N A:ASP87 4.9 26.5 0.6 N A:ASP87 5.0 26.8 0.4

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 2, 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 2, Pass 1, 295 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:41.1 occ:0.19 O A:HOH350 2.0 41.7 1.0 O A:HOH451 2.0 48.1 1.0 O A:HOH457 2.0 54.1 1.0 O A:HOH304 2.5 52.9 1.0 HG A:SER77 3.7 23.2 1.0 HB2 A:ASP79 4.2 28.9 1.0 O A:HOH404 4.3 25.1 1.0 HB2 A:SER77 4.3 21.9 1.0 OD2 A:ASP79 4.4 40.5 1.0 OG A:SER77 4.5 19.3 1.0 HB3 A:SER77 4.6 21.9 1.0 CB A:SER77 4.7 18.3 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.