Manganese in PDB 7fqa: Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 K)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 K):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 K), PDB code: 7fqa 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)	32.32 / 1.08
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.195, 45.456, 98.985, 90, 90, 90
R / Rfree (%)	13.1 / 15.9

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 K) (pdb code 7fqa). 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 1, Pass 4, 280 K), PDB code: 7fqa:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 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 1, Pass 4, 280 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.7 occ:0.43 O A:HOH433 2.0 44.2 0.5 O A:ASP116 2.1 17.4 0.5 O A:ASP116 2.1 17.1 0.6 ND1 A:HIS149 2.3 23.3 1.0 O A:HOH403 2.4 24.1 1.0 HA A:ALA117 3.1 20.7 1.0 CE1 A:HIS149 3.2 25.3 1.0 HE1 A:HIS149 3.2 30.4 1.0 C A:ASP116 3.3 15.9 0.5 C A:ASP116 3.3 16.0 0.6 HB3 A:HIS149 3.4 21.9 1.0 CG A:HIS149 3.4 21.9 1.0 HA A:HIS149 3.7 20.7 1.0 CB A:HIS149 3.8 18.3 1.0 CA A:ALA117 3.9 17.3 1.0 HB2 A:ALA117 4.0 26.3 1.0 HB3 A:ASP116 4.0 22.8 0.5 N A:ALA117 4.0 15.8 1.0 OD2 A:ASP116 4.1 22.8 0.5 O A:HOH433 4.1 39.3 0.6 CG A:ASP116 4.1 21.0 0.5 HB3 A:ASP116 4.2 20.1 0.6 HB2 A:ASP116 4.2 20.1 0.6 CA A:HIS149 4.3 17.3 1.0 NE2 A:HIS149 4.3 29.4 1.0 CB A:ASP116 4.4 19.0 0.5 CB A:ALA117 4.4 21.9 1.0 H A:SER150 4.5 21.2 1.0 CA A:ASP116 4.5 15.8 0.5 O A:HOH421 4.5 34.0 0.6 CD2 A:HIS149 4.5 25.8 1.0 OD1 A:ASP116 4.5 21.7 0.5 CA A:ASP116 4.5 14.5 0.6 CB A:ASP116 4.5 16.8 0.6 HB1 A:ALA117 4.7 26.3 1.0 HB2 A:HIS149 4.7 21.9 1.0 O A:SER148 4.8 26.1 1.0 H A:GLU118 4.8 23.2 0.5 H A:GLU118 4.9 18.8 0.5 H A:ALA117 4.9 19.0 0.5 H A:ALA117 4.9 19.0 0.5

Manganese binding site 2 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 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 1, Pass 4, 280 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:42.9 occ:0.46 OD1 A:ASP87 2.1 28.5 0.5 O A:HOH310 2.1 49.1 0.5 O A:HOH462 2.4 54.9 1.0 CG A:ASP87 3.0 31.8 0.5 OD2 A:ASP87 3.2 36.0 0.5 O A:HOH455 3.5 42.6 1.0 HB2 A:ASP87 3.6 35.7 0.6 O A:HOH310 4.1 51.3 0.5 HA A:ASP87 4.4 32.1 0.6 HA A:ASP87 4.4 32.3 0.5 CB A:ASP87 4.4 29.0 0.5 CB A:ASP87 4.4 29.7 0.6 CG A:ASP87 4.8 33.0 0.6 CA A:ASP87 4.8 26.9 0.5 CA A:ASP87 4.8 26.8 0.6 HB2 A:ASP87 4.8 34.8 0.5 N A:ASP87 4.9 26.1 0.5 N A:ASP87 5.0 25.8 0.6 HB3 A:ASP87 5.0 34.8 0.5

Manganese binding site 3 out of 3 in the Dhfr:Nadp+:Fol Complex (Crystal 1, Pass 4, 280 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 1, Pass 4, 280 K) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:36.9 occ:0.23 O A:HOH461 2.0 49.9 1.0 O A:HOH452 2.0 41.4 1.0 O A:HOH348 2.1 39.5 1.0 O A:HOH305 2.5 52.8 1.0 HG A:SER77 3.7 22.9 1.0 O A:HOH413 4.2 23.6 1.0 HB2 A:ASP79 4.3 26.7 1.0 HB2 A:SER77 4.3 21.2 1.0 OD2 A:ASP79 4.4 39.3 1.0 OG A:SER77 4.5 19.1 1.0 HB3 A:SER77 4.6 21.2 1.0 CB A:SER77 4.7 17.7 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.