Manganese in PDB 8dai: E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate

All present enzymatic activity of E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate:
1.5.1.3;

The structure of E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate, PDB code: 8dai was solved by J.B.Greisman, 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)	49.42 / 1.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.251, 45.357, 98.845, 90, 90, 90
R / Rfree (%)	12.7 / 16

The binding sites of Manganese atom in the E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate (pdb code 8dai). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate, PDB code: 8dai:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:17.4 occ:0.48 O A:HOH422 2.0 37.3 0.6 O A:ASP116 2.2 16.0 0.6 O A:ASP116 2.2 19.2 0.4 ND1 A:HIS149 2.3 22.9 1.0 O A:HOH412 2.4 24.4 1.0 CE1 A:HIS149 3.1 25.2 1.0 HA A:ALA117 3.1 21.7 1.0 HE1 A:HIS149 3.2 30.3 1.0 C A:ASP116 3.4 17.6 0.4 C A:ASP116 3.4 16.2 0.6 HB3 A:HIS149 3.4 23.2 1.0 CG A:HIS149 3.4 21.5 1.0 HA A:HIS149 3.6 21.8 1.0 CB A:HIS149 3.8 19.3 1.0 CA A:ALA117 3.9 18.1 1.0 HB3 A:ASP116 4.0 22.8 0.4 HB2 A:ALA117 4.1 25.1 1.0 OD2 A:ASP116 4.1 23.0 0.4 N A:ALA117 4.1 17.1 1.0 O A:HOH422 4.2 29.7 0.4 CG A:ASP116 4.2 22.4 0.4 HB2 A:ASP116 4.2 20.0 0.6 CA A:HIS149 4.3 18.1 1.0 HB3 A:ASP116 4.3 20.0 0.6 NE2 A:HIS149 4.3 28.2 1.0 O A:HOH423 4.4 31.7 0.6 CB A:ASP116 4.4 19.0 0.4 H A:SER150 4.5 21.5 1.0 CD2 A:HIS149 4.5 24.6 1.0 CB A:ALA117 4.5 20.9 1.0 CA A:ASP116 4.5 16.9 0.4 CA A:ASP116 4.6 15.6 0.6 CB A:ASP116 4.6 16.7 0.6 OD1 A:ASP116 4.6 23.3 0.4 HB2 A:HIS149 4.7 23.2 1.0 O A:SER148 4.8 26.8 1.0 HB1 A:ALA117 4.8 25.1 1.0 H A:GLU118 4.8 22.1 0.5 H A:GLU118 4.9 25.0 0.6 H A:ALA117 4.9 20.5 0.5 H A:ALA117 5.0 20.5 0.5

Manganese binding site 2 out of 4 in the E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:38.3 occ:0.55 OD1 A:ASP87 1.9 29.8 0.5 O A:HOH371 2.2 37.7 0.6 O A:HOH467 2.5 50.1 1.0 CG A:ASP87 2.9 31.5 0.5 OD2 A:ASP87 3.2 36.1 0.5 O A:HOH459 3.8 40.6 1.0 HB2 A:ASP87 3.8 36.8 0.5 O A:HOH371 3.9 36.8 0.4 CB A:ASP87 4.3 28.6 0.5 HA A:ASP87 4.4 32.2 0.5 HA A:ASP87 4.4 33.1 0.5 CB A:ASP87 4.6 30.7 0.5 HB3 A:ASP87 4.6 34.3 0.5 CG A:ASP87 4.8 35.0 0.5 CA A:ASP87 4.8 26.9 0.5 CA A:ASP87 4.9 27.6 0.5 N A:ASP87 4.9 26.5 0.5 HB2 A:ASP87 4.9 34.3 0.5 N A:ASP87 5.0 25.8 0.5

Manganese binding site 3 out of 4 in the E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:40.2 occ:0.24 O A:HOH453 2.0 44.0 1.0 O A:HOH472 2.1 61.7 1.0 O A:HOH340 2.2 40.0 1.0 O A:HOH310 2.3 55.3 1.0 HG A:SER77 3.9 23.6 1.0 HB2 A:ASP79 4.3 28.2 1.0 O A:HOH407 4.3 24.9 1.0 HB2 A:SER77 4.4 21.4 1.0 OD2 A:ASP79 4.4 39.7 1.0 OG A:SER77 4.6 19.7 1.0 HB3 A:SER77 4.7 21.4 1.0 CB A:SER77 4.8 17.9 1.0

Manganese binding site 4 out of 4 in the E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn206 b:54.2 occ:0.52 O A:HOH448 2.1 44.7 1.0 O A:HOH356 2.1 45.0 1.0 O A:HOH435 2.1 37.1 0.6 O A:HOH458 2.3 48.5 1.0 O A:HOH469 2.4 47.3 0.4 OD1 A:ASP127 2.6 27.6 0.3 H A:ASP127 3.5 24.1 0.3 H A:ASP127 3.8 25.4 0.7 CG A:ASP127 3.8 28.2 0.3 HB3 A:ASP127 3.9 30.9 0.7 HG3 A:GLU101 4.0 29.0 0.4 HB3 A:PRO126 4.1 26.4 1.0 O A:ASP127 4.2 29.1 0.7 OE2 A:GLU101 4.2 29.6 0.4 HB2 A:ASP127 4.3 30.9 0.7 N A:ASP127 4.3 20.1 0.3 OD2 A:ASP127 4.4 30.7 0.3 N A:ASP127 4.4 21.2 0.7 CB A:ASP127 4.5 25.7 0.7 O A:HOH432 4.5 36.9 0.7 HG2 A:GLU101 4.6 22.4 0.4 HA A:PRO126 4.6 22.8 1.0 HG3 A:GLU101 4.6 22.3 0.2 O A:ASP127 4.7 20.0 0.3 CG A:GLU101 4.8 24.2 0.4 CB A:PRO126 4.8 22.0 1.0 O A:HOH320 4.9 40.8 1.0 OE1 A:GLU101 4.9 21.6 0.2 CB A:ASP127 4.9 24.5 0.3 CA A:ASP127 4.9 24.1 0.7 HG2 A:GLU101 5.0 29.0 0.4 HB2 A:PRO126 5.0 26.4 1.0 CA A:ASP127 5.0 21.9 0.3 C A:ASP127 5.0 26.3 0.7 CD A:GLU101 5.0 26.5 0.4

J.B.Greisman, D.E.Brookner, D.R.Hekstra. E. Coli Dhfr Complex with Nadp+ and 10-Methylfolate To Be Published.