Manganese in PDB 7fq3: Dhfr:Nadp+:Fol Complex at 310 K (Crystal 1)

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

The structure of Dhfr:Nadp+:Fol Complex at 310 K (Crystal 1), PDB code: 7fq3 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)	26.77 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.179, 45.486, 99.329, 90, 90, 90
R / Rfree (%)	15.2 / 18.7

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 1) (pdb code 7fq3). 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 at 310 K (Crystal 1), PDB code: 7fq3:
Jump to Manganese binding site number: 1; 2; 3;

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


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 at 310 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:21.1 occ:0.18 O A:HOH411 1.8 51.5 0.4 O A:ASP116 2.1 19.7 0.8 O A:ASP116 2.2 15.9 0.2 ND1 A:HIS149 2.3 23.9 1.0 O A:HOH416 2.7 29.2 1.0 HA A:ALA117 3.1 20.5 1.0 CE1 A:HIS149 3.1 25.6 1.0 HE1 A:HIS149 3.2 30.7 1.0 C A:ASP116 3.3 16.9 0.8 HB3 A:HIS149 3.3 25.1 1.0 C A:ASP116 3.4 16.0 0.2 CG A:HIS149 3.4 23.4 1.0 CB A:HIS149 3.8 20.9 1.0 HA A:HIS149 3.8 23.4 1.0 CA A:ALA117 3.8 17.1 1.0 HB2 A:ALA117 3.9 23.4 1.0 O A:HOH411 4.0 40.6 0.6 HB3 A:ASP116 4.0 22.4 0.8 N A:ALA117 4.0 15.7 1.0 OD2 A:ASP116 4.1 23.9 0.8 HB2 A:ASP116 4.2 20.9 0.2 CG A:ASP116 4.2 21.9 0.8 NE2 A:HIS149 4.3 27.7 1.0 CB A:ALA117 4.3 19.5 1.0 CA A:HIS149 4.4 19.5 1.0 HB3 A:ASP116 4.4 20.9 0.2 CB A:ASP116 4.4 18.6 0.8 CD2 A:HIS149 4.4 25.9 1.0 H A:SER150 4.4 21.9 1.0 CA A:ASP116 4.5 16.7 0.8 CA A:ASP116 4.5 16.3 0.2 HB1 A:ALA117 4.6 23.4 1.0 CB A:ASP116 4.6 17.4 0.2 HB2 A:HIS149 4.7 25.1 1.0 OD1 A:ASP116 4.7 23.0 0.8 H A:ALA117 4.9 18.9 0.5 H A:ALA117 4.9 18.9 0.5 O A:SER148 4.9 24.9 1.0 H A:GLU118 4.9 24.1 0.6 H A:GLU118 5.0 21.9 0.4 O A:HOH353 5.0 32.5 0.2

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


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 at 310 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:43.7 occ:0.59 O A:HOH457 2.0 56.7 1.0 O A:HOH315 2.0 49.9 0.6 OD1 A:ASP87 2.1 32.8 0.7 CG A:ASP87 3.1 32.9 0.7 O A:HOH455 3.1 48.6 1.0 OD2 A:ASP87 3.3 36.1 0.7 HB2 A:ASP87 3.7 36.0 0.3 O A:HOH315 4.2 53.8 0.4 HA A:ASP87 4.4 34.3 0.3 CB A:ASP87 4.4 30.0 0.7 HA A:ASP87 4.5 34.5 0.7 CB A:ASP87 4.5 30.0 0.3 HB3 A:ASP87 4.8 36.0 0.7 CG A:ASP87 4.8 31.5 0.3 CA A:ASP87 4.8 28.7 0.7 CA A:ASP87 4.9 28.6 0.3 N A:ASP87 4.9 28.8 0.7 N A:ASP87 5.0 28.6 0.3 C A:GLY86 5.0 27.3 1.0

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


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 at 310 K (Crystal 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:47.8 occ:0.22 O A:HOH452 1.8 52.9 1.0 O A:HOH336 2.1 44.4 1.0 O A:HOH309 2.4 52.8 1.0 HG A:SER77 3.7 25.3 1.0 O A:HOH399 4.2 27.1 1.0 HB2 A:ASP79 4.2 29.3 1.0 HB2 A:SER77 4.3 22.2 1.0 OD2 A:ASP79 4.4 37.1 1.0 OG A:SER77 4.5 21.1 1.0 HB3 A:SER77 4.6 22.2 1.0 CB A:SER77 4.7 18.5 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 310 K To Be Published.