Manganese in PDB 7fq5: Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3)

All present enzymatic activity of Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3):
1.5.1.3;

The structure of Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3), PDB code: 7fq5 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)	26.72 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.191, 45.299, 99.252, 90, 90, 90
R / Rfree (%)	15 / 19

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3) (pdb code 7fq5). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3), PDB code: 7fq5:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3)


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 310 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:18.0 occ:0.42 O A:HOH430 2.0 45.8 0.5 O A:ASP116 2.1 20.3 0.7 O A:ASP116 2.1 17.4 0.3 ND1 A:HIS149 2.3 25.1 1.0 O A:HOH418 2.4 26.8 1.0 CE1 A:HIS149 3.1 27.9 1.0 HA A:ALA117 3.2 22.9 1.0 HE1 A:HIS149 3.2 33.4 1.0 C A:ASP116 3.3 17.9 0.7 C A:ASP116 3.3 16.9 0.3 HB3 A:HIS149 3.4 25.4 1.0 CG A:HIS149 3.4 24.0 1.0 HA A:HIS149 3.8 24.3 1.0 CB A:HIS149 3.8 21.2 1.0 HB3 A:ASP116 3.8 23.8 0.7 CA A:ALA117 3.9 19.1 1.0 HB2 A:ALA117 4.0 24.5 1.0 OD2 A:ASP116 4.0 30.8 0.7 O A:HOH430 4.0 46.1 0.5 N A:ALA117 4.0 17.5 1.0 HB3 A:ASP116 4.1 23.7 0.3 CG A:ASP116 4.1 27.4 0.7 HB2 A:ASP116 4.1 23.7 0.3 CB A:ASP116 4.3 19.9 0.7 CA A:HIS149 4.3 20.2 1.0 NE2 A:HIS149 4.3 29.2 1.0 CA A:ASP116 4.4 16.8 0.7 H A:SER150 4.4 22.8 1.0 CB A:ASP116 4.4 19.8 0.3 CB A:ALA117 4.4 20.4 1.0 CA A:ASP116 4.5 17.3 0.3 O A:HOH417 4.5 30.8 0.3 CD2 A:HIS149 4.5 27.2 1.0 OD1 A:ASP116 4.6 29.0 0.7 HB2 A:HIS149 4.7 25.4 1.0 HB1 A:ALA117 4.7 24.5 1.0 O A:SER148 4.9 27.6 1.0 H A:ALA117 4.9 21.0 0.5 H A:ALA117 4.9 21.0 0.5 H A:GLU118 4.9 27.6 0.6 H A:GLU118 5.0 26.7 0.4

Manganese binding site 2 out of 4 in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3)


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 310 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:48.6 occ:0.73 OD1 A:ASP87 2.1 34.0 0.6 O A:HOH311 2.1 49.7 0.6 O A:HOH462 2.4 60.3 1.0 CG A:ASP87 3.0 36.4 0.6 OD2 A:ASP87 3.2 41.6 0.6 O A:HOH456 3.5 49.2 1.0 HB2 A:ASP87 3.6 38.0 0.4 O A:HOH311 4.3 50.6 0.4 CB A:ASP87 4.4 31.6 0.6 HA A:ASP87 4.4 35.5 0.4 HA A:ASP87 4.4 34.5 0.6 CB A:ASP87 4.4 31.6 0.4 CA A:ASP87 4.8 28.7 0.6 CA A:ASP87 4.8 29.6 0.4 N A:ASP87 4.8 28.7 0.4 N A:ASP87 4.8 27.8 0.6 HB3 A:ASP87 4.9 38.0 0.6 CG A:ASP87 4.9 36.2 0.4 HB2 A:ASP87 4.9 38.0 0.6 HA2 A:GLY86 4.9 32.9 1.0 C A:GLY86 5.0 27.9 1.0

Manganese binding site 3 out of 4 in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3)


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 310 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:49.9 occ:0.19 O A:HOH447 1.8 59.5 1.0 O A:HOH356 1.9 42.9 1.0 O A:HOH453 2.2 60.6 1.0 O A:HOH304 2.3 58.2 1.0 HG A:SER77 3.7 23.5 1.0 HB2 A:ASP79 4.1 30.3 1.0 OD2 A:ASP79 4.2 40.9 1.0 O A:HOH405 4.2 25.0 1.0 HB2 A:SER77 4.5 22.4 1.0 OG A:SER77 4.5 19.6 1.0 HB3 A:SER77 4.7 22.4 1.0 CB A:SER77 4.8 18.7 1.0 CB A:ASP79 4.9 25.2 1.0

Manganese binding site 4 out of 4 in the Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Dhfr:Nadp+:Fol Complex at 310 K (Crystal 3) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn206 b:30.0 occ:0.28 ND1 A:HIS114 1.9 26.3 1.0 O A:HOH440 2.5 38.3 1.0 CE1 A:HIS114 2.8 28.2 1.0 HE1 A:HIS114 2.9 33.8 1.0 CG A:HIS114 3.0 24.0 1.0 HB3 A:HIS114 3.1 22.1 1.0 HA A:HIS114 3.4 19.0 1.0 HB2 A:LEU8 3.4 20.8 1.0 CB A:HIS114 3.4 18.4 1.0 HD22 A:LEU8 3.5 27.2 1.0 HB3 A:LEU8 3.6 20.8 1.0 O A:HOH368 3.7 52.3 1.0 HD23 A:LEU8 3.8 27.2 1.0 NE2 A:HIS114 3.9 28.4 1.0 CA A:HIS114 3.9 15.9 1.0 CB A:LEU8 4.0 17.3 1.0 CD2 A:LEU8 4.0 22.7 1.0 CD2 A:HIS114 4.0 25.8 1.0 HB2 A:HIS114 4.3 22.1 1.0 O A:LEU8 4.4 16.9 1.0 HH A:TYR128 4.6 37.5 0.5 HE2 A:HIS114 4.7 34.0 1.0 CG A:LEU8 4.7 21.2 1.0 O A:ALA9 4.8 17.7 1.0 HD21 A:LEU8 4.9 27.2 1.0 HG2 A:ARG12 4.9 25.9 1.0 N A:HIS114 4.9 14.2 1.0 HD2 A:HIS114 4.9 31.0 1.0 H A:ILE115 4.9 18.2 1.0 C A:LEU8 5.0 14.6 1.0 HA A:ARG12 5.0 21.7 1.0

J.B.Greisman, K.M.Dalton, D.E.Brookner, D.R.Hekstra. Dhfr:Nadp+:Fol Complex at 310 K To Be Published.