Manganese in PDB 7fq1: Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5), PDB code: 7fq1 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)	21.07 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.236, 45.384, 99.23, 90, 90, 90
R / Rfree (%)	14.2 / 17.7

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5) (pdb code 7fq1). 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 300 K (Crystal 5), PDB code: 7fq1:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5)


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 300 K (Crystal 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:19.1 occ:0.40 O A:HOH436 2.0 48.1 0.5 O A:ASP116 2.1 17.9 0.6 O A:ASP116 2.2 17.8 0.4 ND1 A:HIS149 2.3 26.0 1.0 O A:HOH412 2.4 27.7 1.0 CE1 A:HIS149 3.1 27.8 1.0 HE1 A:HIS149 3.1 33.4 1.0 HA A:ALA117 3.1 21.9 1.0 C A:ASP116 3.3 17.3 0.6 C A:ASP116 3.3 17.7 0.4 HB3 A:HIS149 3.4 24.5 1.0 CG A:HIS149 3.4 24.1 1.0 HA A:HIS149 3.7 23.3 1.0 CB A:HIS149 3.8 20.4 1.0 HB2 A:ALA117 3.9 28.1 1.0 CA A:ALA117 3.9 18.3 1.0 HB3 A:ASP116 3.9 23.6 0.6 N A:ALA117 4.0 16.8 1.0 O A:HOH436 4.1 39.0 0.5 OD2 A:ASP116 4.1 26.1 0.6 CG A:ASP116 4.2 22.6 0.6 HB2 A:ASP116 4.2 21.4 0.4 HB3 A:ASP116 4.2 21.4 0.4 NE2 A:HIS149 4.3 30.9 1.0 CA A:HIS149 4.3 19.4 1.0 CB A:ASP116 4.4 19.6 0.6 CB A:ALA117 4.4 23.4 1.0 CA A:ASP116 4.4 18.5 0.6 H A:SER150 4.4 23.0 1.0 CD2 A:HIS149 4.5 28.1 1.0 CA A:ASP116 4.5 17.6 0.4 CB A:ASP116 4.5 17.8 0.4 OD1 A:ASP116 4.6 24.6 0.6 O A:HOH380 4.6 31.4 0.4 HB1 A:ALA117 4.6 28.1 1.0 HB2 A:HIS149 4.7 24.5 1.0 O A:SER148 4.8 29.4 1.0 H A:GLU118 4.9 24.9 0.6 H A:ALA117 4.9 20.2 0.5 H A:ALA117 4.9 20.2 0.5 H A:GLU118 4.9 22.6 0.4

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5)


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 300 K (Crystal 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:41.1 occ:0.59 O A:HOH321 2.0 50.2 0.5 OD1 A:ASP87 2.1 33.1 0.6 O A:HOH462 2.4 56.3 1.0 CG A:ASP87 3.0 35.6 0.6 OD2 A:ASP87 3.2 38.8 0.6 O A:HOH456 3.4 43.8 1.0 HB2 A:ASP87 3.6 37.5 0.4 O A:HOH321 4.1 53.7 0.5 HA A:ASP87 4.4 34.5 0.4 HA A:ASP87 4.4 34.8 0.6 CB A:ASP87 4.4 32.1 0.6 CB A:ASP87 4.5 31.2 0.4 CA A:ASP87 4.8 29.0 0.6 CA A:ASP87 4.8 28.8 0.4 N A:ASP87 4.9 29.2 0.6 CG A:ASP87 4.9 34.8 0.4 N A:ASP87 4.9 28.9 0.4 HB2 A:ASP87 4.9 38.5 0.6 HB3 A:ASP87 4.9 38.5 0.6

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 5)


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 300 K (Crystal 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:43.8 occ:0.16 O A:HOH452 2.0 49.2 1.0 O A:HOH330 2.1 43.2 1.0 O A:HOH457 2.2 54.7 1.0 O A:HOH305 2.2 53.0 1.0 HG A:SER77 3.7 24.0 1.0 HB2 A:ASP79 4.2 28.8 1.0 O A:HOH402 4.3 24.6 1.0 HB2 A:SER77 4.3 22.5 1.0 OD2 A:ASP79 4.4 42.0 1.0 OG A:SER77 4.4 20.0 1.0 HB3 A:SER77 4.6 22.5 1.0 CB A:SER77 4.7 18.8 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 300 K To Be Published.