Manganese in PDB 7fq6: Dhfr:Nadp+:Fol Complex at 310 K (Multi-Crystal)

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

The structure of Dhfr:Nadp+:Fol Complex at 310 K (Multi-Crystal), PDB code: 7fq6 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 / 1.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.179, 45.299, 99.252, 90, 90, 90
R / Rfree (%)	14 / 17.9

The binding sites of Manganese atom in the Dhfr:Nadp+:Fol Complex at 310 K (Multi-Crystal) (pdb code 7fq6). 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 (Multi-Crystal), PDB code: 7fq6:
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 (Multi-Crystal)


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn203 b:22.3 occ:0.31 O A:HOH422 2.0 51.9 0.4 O A:ASP116 2.1 21.6 0.8 O A:ASP116 2.2 15.6 0.2 ND1 A:HIS149 2.3 27.9 1.0 O A:HOH401 2.6 29.8 1.0 CE1 A:HIS149 3.1 29.1 1.0 HA A:ALA117 3.1 22.2 1.0 HE1 A:HIS149 3.2 34.9 1.0 C A:ASP116 3.3 18.2 0.8 HB3 A:HIS149 3.3 27.2 1.0 C A:ASP116 3.3 16.9 0.2 CG A:HIS149 3.4 26.7 1.0 HA A:HIS149 3.8 25.4 1.0 CB A:HIS149 3.8 22.7 1.0 CA A:ALA117 3.9 18.5 1.0 HB3 A:ASP116 4.0 24.2 0.8 HB2 A:ALA117 4.0 24.8 1.0 OD2 A:ASP116 4.0 28.0 0.8 N A:ALA117 4.0 17.3 1.0 O A:HOH422 4.0 45.2 0.6 CG A:ASP116 4.1 24.7 0.8 HB2 A:ASP116 4.2 23.1 0.2 HB3 A:ASP116 4.2 23.1 0.2 NE2 A:HIS149 4.3 30.1 1.0 CA A:HIS149 4.3 21.2 1.0 CB A:ASP116 4.4 20.1 0.8 CB A:ALA117 4.4 20.7 1.0 H A:SER150 4.4 24.4 1.0 CA A:ASP116 4.4 18.4 0.8 CD2 A:HIS149 4.5 28.4 1.0 CA A:ASP116 4.5 17.8 0.2 CB A:ASP116 4.5 19.3 0.2 O A:HOH378 4.6 33.8 0.2 HB1 A:ALA117 4.6 24.8 1.0 HB2 A:HIS149 4.7 27.2 1.0 OD1 A:ASP116 4.7 25.6 0.8 H A:ALA117 4.9 20.8 0.5 H A:ALA117 4.9 20.8 0.5 O A:SER148 4.9 28.0 1.0 H A:GLU118 4.9 25.6 0.6 H A:GLU118 5.0 22.5 0.4

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


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn204 b:44.1 occ:0.60 O A:HOH307 2.0 51.9 0.6 OD1 A:ASP87 2.0 35.1 0.7 O A:HOH458 2.3 61.2 1.0 CG A:ASP87 3.0 35.5 0.7 OD2 A:ASP87 3.2 39.0 0.7 O A:HOH453 3.3 47.2 1.0 HB2 A:ASP87 3.6 37.6 0.3 O A:HOH307 4.1 56.1 0.4 CB A:ASP87 4.4 32.3 0.7 HA A:ASP87 4.4 35.7 0.7 HA A:ASP87 4.4 35.2 0.3 CB A:ASP87 4.5 31.4 0.3 CA A:ASP87 4.8 29.8 0.7 CA A:ASP87 4.8 29.4 0.3 HB3 A:ASP87 4.8 38.7 0.7 N A:ASP87 4.8 28.6 0.3 CG A:ASP87 4.8 33.8 0.3 N A:ASP87 4.8 28.9 0.7 HA2 A:GLY86 4.9 32.9 1.0 HB2 A:ASP87 5.0 38.7 0.7 C A:GLY86 5.0 27.2 1.0

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


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn205 b:51.0 occ:0.22 O A:HOH447 1.7 55.6 1.0 O A:HOH345 2.2 46.5 1.0 O A:HOH455 2.3 58.7 1.0 O A:HOH311 2.3 55.6 1.0 HG A:SER77 3.7 25.5 1.0 O A:HOH395 4.1 27.5 1.0 HB2 A:ASP79 4.3 30.4 1.0 HB2 A:SER77 4.3 23.5 1.0 OD2 A:ASP79 4.4 40.9 1.0 OG A:SER77 4.5 21.3 1.0 HB3 A:SER77 4.5 23.5 1.0 CB A:SER77 4.7 19.6 1.0

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


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 (Multi-Crystal) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn206 b:30.2 occ:0.18 ND1 A:HIS114 2.0 27.6 1.0 O A:HOH426 2.7 43.3 1.0 HB3 A:HIS114 2.8 24.1 1.0 CG A:HIS114 3.0 24.7 1.0 CE1 A:HIS114 3.0 28.0 1.0 HE1 A:HIS114 3.2 33.6 1.0 HA A:HIS114 3.2 18.8 1.0 CB A:HIS114 3.3 20.1 1.0 HB2 A:LEU8 3.3 22.0 1.0 O A:HOH382 3.4 47.9 1.0 HB3 A:LEU8 3.5 22.0 1.0 HD22 A:LEU8 3.6 27.6 1.0 CA A:HIS114 3.8 15.7 1.0 HD23 A:LEU8 3.8 27.6 1.0 CB A:LEU8 3.9 18.3 1.0 NE2 A:HIS114 4.1 27.6 1.0 CD2 A:HIS114 4.1 26.0 1.0 CD2 A:LEU8 4.1 23.0 1.0 HB2 A:HIS114 4.2 24.1 1.0 O A:LEU8 4.2 18.4 1.0 O A:ALA9 4.6 19.4 1.0 H A:ILE115 4.7 18.8 1.0 CG A:LEU8 4.7 21.5 1.0 C A:LEU8 4.8 16.1 1.0 N A:HIS114 4.8 15.3 1.0 C A:HIS114 4.8 15.8 1.0 HH A:TYR128 4.8 37.9 0.5 HE2 A:HIS114 4.9 33.2 1.0 HD2 A:HIS114 4.9 31.1 1.0 O A:THR113 5.0 17.3 1.0 HG2 A:ARG12 5.0 27.7 1.0 HD21 A:LEU8 5.0 27.6 1.0 HA A:ARG12 5.0 22.7 1.0 CA A:LEU8 5.0 14.9 1.0

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