Manganese in PDB 4pdj: Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+

All present enzymatic activity of Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+:
1.5.1.3;

The structure of Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+, PDB code: 4pdj was solved by Q.Wan, A.Y.Kovalevsky, M.Wilson, P.Langan, C.Dealwis, B.Bennett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	N/A / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	34.293, 45.625, 98.974, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 27.1

The binding sites of Manganese atom in the Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+ (pdb code 4pdj). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+, PDB code: 4pdj:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:24.2 occ:1.00 D2 A:DOD330 1.9 20.3 1.0 O A:DOD330 2.1 16.9 1.0 O A:ASP116 2.2 12.1 0.9 ND1 A:HIS149 2.3 17.5 1.0 D1 A:DOD330 2.9 20.3 1.0 CE1 A:HIS149 3.0 20.5 1.0 HE1 A:HIS149 3.1 24.6 1.0 HA A:ALA117 3.2 15.2 1.0 CG A:HIS149 3.4 19.3 1.0 C A:ASP116 3.4 13.2 0.9 HB3 A:HIS149 3.5 18.8 1.0 HA A:HIS149 3.6 19.6 1.0 HB3 A:ASP116 3.9 15.5 0.9 CB A:HIS149 3.9 15.7 1.0 HB3 A:ALA117 4.0 17.8 1.0 CA A:ALA117 4.1 12.7 1.0 D1 A:DOD359 4.1 54.9 1.0 OD2 A:ASP116 4.1 35.2 0.9 CG A:ASP116 4.2 27.0 0.9 N A:ALA117 4.2 10.8 1.0 D A:SER150 4.2 17.8 0.8 H A:SER150 4.2 17.8 0.2 NE2 A:HIS149 4.2 23.3 1.0 D2 A:DOD301 4.3 48.4 1.0 CA A:HIS149 4.3 16.3 1.0 O A:DOD301 4.3 40.3 1.0 CB A:ASP116 4.4 12.9 0.9 CD2 A:HIS149 4.5 18.8 1.0 D1 A:DOD301 4.5 48.4 1.0 CA A:ASP116 4.5 11.7 0.9 D2 A:DOD359 4.5 54.9 1.0 OD1 A:ASP116 4.6 30.5 0.9 O A:DOD359 4.6 45.8 1.0 CB A:ALA117 4.6 14.8 1.0 H A:GLU118 4.6 17.4 0.1 D A:GLU118 4.6 17.4 0.9 O A:SER148 4.7 21.4 1.0 HB2 A:HIS149 4.9 18.8 1.0

Manganese binding site 2 out of 2 in the Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Neutron Crystal Structure of E.Coli Dihydrofolate Reductase Complexed with Folate and Nadp+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:53.9 occ:1.00 O A:DOD342 2.2 40.8 1.0 OD1 A:ASP87 2.2 39.3 1.0 D2 A:DOD342 2.6 49.0 1.0 D1 A:DOD342 3.0 49.0 1.0 CG A:ASP87 3.2 45.1 1.0 OD2 A:ASP87 3.4 50.7 1.0 HA A:ASP87 4.5 31.5 1.0 CB A:ASP87 4.5 26.2 1.0 D2 A:DOD307 4.9 23.0 1.0 CA A:ASP87 4.9 26.2 1.0 HB3 A:ASP87 5.0 31.4 1.0 N A:ASP87 5.0 25.8 1.0

Q.Wan, B.C.Bennett, M.A.Wilson, A.Kovalevsky, P.Langan, E.E.Howell, C.Dealwis. Toward Resolving the Catalytic Mechanism of Dihydrofolate Reductase Using Neutron and Ultrahigh-Resolution X-Ray Crystallography. Proc.Natl.Acad.Sci.Usa V. 111 18225 2014.
ISSN: ESSN 1091-6490
PubMed: 25453083
DOI: 10.1073/PNAS.1415856111