Manganese in PDB 7fq0: Dhfr:Nadp+:Fol Complex at 300 K (Crystal 4)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 300 K (Crystal 4):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 300 K (Crystal 4), PDB code: 7fq0 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)	22.77 / 1.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.228, 45.53, 99.139, 90, 90, 90
R / Rfree (%)	13.3 / 16.2

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 4) (pdb code 7fq0). 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 4), PDB code: 7fq0:
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 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:20.2 occ:0.25 O A:HOH432 1.9 46.7 0.4 O A:ASP116 2.1 18.3 0.6 O A:ASP116 2.1 18.3 0.4 ND1 A:HIS149 2.3 24.7 1.0 O A:HOH411 2.6 31.1 1.0 CE1 A:HIS149 3.1 27.8 1.0 HA A:ALA117 3.1 20.7 1.0 HE1 A:HIS149 3.1 33.3 1.0 C A:ASP116 3.3 16.8 0.6 C A:ASP116 3.3 18.6 0.4 HB3 A:HIS149 3.4 25.3 1.0 CG A:HIS149 3.4 25.0 1.0 HA A:HIS149 3.8 23.6 1.0 HB2 A:ALA117 3.8 25.0 1.0 CB A:HIS149 3.8 21.1 1.0 CA A:ALA117 3.8 17.2 1.0 O A:HOH432 3.9 48.9 0.6 HB3 A:ASP116 4.0 20.1 0.6 N A:ALA117 4.0 16.8 1.0 OD2 A:ASP116 4.1 22.1 0.6 HB2 A:ASP116 4.2 26.3 0.4 CG A:ASP116 4.2 19.6 0.6 NE2 A:HIS149 4.3 31.0 1.0 HB3 A:ASP116 4.3 26.3 0.4 CB A:ALA117 4.3 20.8 1.0 CA A:HIS149 4.3 19.7 1.0 CB A:ASP116 4.4 16.7 0.6 CD2 A:HIS149 4.4 28.1 1.0 CA A:ASP116 4.5 15.6 0.6 H A:SER150 4.5 21.9 1.0 CA A:ASP116 4.5 18.7 0.4 HB1 A:ALA117 4.5 25.0 1.0 CB A:ASP116 4.5 21.9 0.4 O A:HOH392 4.6 39.5 0.4 OD1 A:ASP116 4.6 20.2 0.6 HB2 A:HIS149 4.7 25.3 1.0 O A:SER148 4.8 28.4 1.0 H A:ALA117 4.9 20.1 0.5 H A:ALA117 4.9 20.1 0.5 H A:GLU118 4.9 24.3 0.6 H A:GLU118 4.9 22.0 0.4 HE2 A:HIS149 5.0 37.2 1.0

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:43.4 occ:0.56 O A:HOH316 2.1 49.3 0.5 OD1 A:ASP87 2.1 31.9 0.6 O A:HOH463 2.4 60.9 1.0 CG A:ASP87 3.0 33.5 0.6 OD2 A:ASP87 3.2 38.2 0.6 O A:HOH456 3.4 51.6 1.0 HB2 A:ASP87 3.6 42.1 0.4 O A:HOH316 4.3 49.5 0.5 HA A:ASP87 4.4 32.4 0.6 HA A:ASP87 4.4 36.4 0.4 CB A:ASP87 4.4 29.8 0.6 CB A:ASP87 4.5 35.1 0.4 CA A:ASP87 4.8 27.0 0.6 CA A:ASP87 4.8 30.4 0.4 CG A:ASP87 4.9 39.7 0.4 N A:ASP87 4.9 28.9 0.4 HB2 A:ASP87 4.9 35.8 0.6 N A:ASP87 4.9 26.7 0.6 HB3 A:ASP87 5.0 35.8 0.6

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 300 K (Crystal 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:52.4 occ:0.24 O A:HOH450 2.0 56.9 1.0 O A:HOH458 2.0 65.0 1.0 O A:HOH338 2.2 44.6 1.0 O A:HOH301 2.4 62.7 1.0 HG A:SER77 3.8 24.3 1.0 O A:HOH402 4.2 24.4 1.0 HB2 A:ASP79 4.2 28.9 1.0 OD2 A:ASP79 4.3 43.8 1.0 HB2 A:SER77 4.4 20.9 1.0 OG A:SER77 4.6 20.2 1.0 HB3 A:SER77 4.7 20.9 1.0 CB A:SER77 4.8 17.4 1.0

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