Manganese in PDB 7fpp: Dhfr:Nadp+:Fol Complex at 280 K (Crystal 5)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 280 K (Crystal 5):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 280 K (Crystal 5), PDB code: 7fpp 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)	21.06 / 1.03
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.202, 45.473, 99.093, 90, 90, 90
R / Rfree (%)	12.5 / 14.9

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 280 K (Crystal 5) (pdb code 7fpp). 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 280 K (Crystal 5), PDB code: 7fpp:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex at 280 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 280 K (Crystal 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.2 occ:0.31 O A:HOH438 2.0 47.8 0.5 O A:ASP116 2.1 16.0 0.5 O A:ASP116 2.1 16.6 0.5 ND1 A:HIS149 2.3 24.0 1.0 O A:HOH402 2.4 24.5 1.0 HA A:ALA117 3.1 19.5 1.0 CE1 A:HIS149 3.2 26.5 1.0 HE1 A:HIS149 3.2 31.8 1.0 C A:ASP116 3.3 15.3 0.5 C A:ASP116 3.3 16.1 0.5 HB3 A:HIS149 3.3 23.3 1.0 CG A:HIS149 3.4 22.9 1.0 HA A:HIS149 3.7 20.7 1.0 CB A:HIS149 3.8 19.4 1.0 CA A:ALA117 3.9 16.3 1.0 HB2 A:ALA117 3.9 25.2 1.0 N A:ALA117 4.0 15.9 1.0 OD2 A:ASP116 4.0 23.8 0.5 HB3 A:ASP116 4.0 21.8 0.5 O A:HOH438 4.1 38.5 0.5 CG A:ASP116 4.2 20.4 0.5 HB3 A:ASP116 4.2 19.6 0.5 HB2 A:ASP116 4.3 19.6 0.5 CA A:HIS149 4.3 17.3 1.0 NE2 A:HIS149 4.3 30.0 1.0 CB A:ALA117 4.4 21.0 1.0 CB A:ASP116 4.4 18.2 0.5 CA A:ASP116 4.5 14.8 0.5 H A:SER150 4.5 21.0 1.0 O A:HOH426 4.5 33.1 0.5 CD2 A:HIS149 4.5 26.4 1.0 CA A:ASP116 4.5 14.4 0.5 CB A:ASP116 4.5 16.3 0.5 OD1 A:ASP116 4.6 21.2 0.5 HB1 A:ALA117 4.7 25.2 1.0 HB2 A:HIS149 4.7 23.3 1.0 O A:SER148 4.8 25.9 1.0 H A:GLU118 4.8 22.8 0.6 H A:ALA117 4.9 19.1 0.5 H A:ALA117 4.9 19.1 0.5 H A:GLU118 4.9 18.5 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex at 280 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 280 K (Crystal 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:40.2 occ:0.48 OD1 A:ASP87 2.0 32.2 0.6 O A:HOH325 2.3 51.7 0.6 O A:HOH462 2.5 53.9 1.0 CG A:ASP87 3.0 31.9 0.6 OD2 A:ASP87 3.2 35.4 0.6 O A:HOH454 3.4 40.9 1.0 HB2 A:ASP87 3.6 34.6 0.4 O A:HOH325 4.2 51.5 0.4 HA A:ASP87 4.4 31.5 0.6 HA A:ASP87 4.4 31.0 0.4 CB A:ASP87 4.4 29.0 0.6 CB A:ASP87 4.4 28.9 0.4 CG A:ASP87 4.8 30.7 0.4 CA A:ASP87 4.8 26.2 0.6 CA A:ASP87 4.8 25.9 0.4 HB2 A:ASP87 4.8 34.8 0.6 N A:ASP87 4.9 24.8 0.6 N A:ASP87 4.9 24.5 0.4 HB3 A:ASP87 4.9 34.8 0.6

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex at 280 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 280 K (Crystal 5) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:35.6 occ:0.23 O A:HOH457 1.9 49.1 1.0 O A:HOH450 2.0 39.2 1.0 O A:HOH341 2.2 40.5 1.0 O A:HOH307 2.3 51.7 1.0 HG A:SER77 3.8 22.4 1.0 O A:HOH409 4.2 23.7 1.0 HB2 A:ASP79 4.3 26.7 1.0 HB2 A:SER77 4.3 20.7 1.0 OD2 A:ASP79 4.4 39.0 1.0 OG A:SER77 4.6 18.7 1.0 HB3 A:SER77 4.6 20.7 1.0 CB A:SER77 4.7 17.3 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 280 K To Be Published.