Manganese in PDB 5ral: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C, PDB code: 5ral was solved by M.Snee, R.Nowak, C.Johansson, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	88.85 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.600, 93.690, 93.434, 90.00, 108.03, 90.00
R / Rfree (%)	18.9 / 22.1

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Manganese atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C (pdb code 5ral). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C, PDB code: 5ral:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1805 b:22.6 occ:1.00 NE2 A:HIS1560 2.1 21.4 1.0 OD2 A:ASP1562 2.2 25.5 1.0 NE2 A:HIS1689 2.2 19.5 1.0 CE1 A:HIS1689 3.0 21.9 1.0 CE1 A:HIS1560 3.1 21.5 1.0 CD2 A:HIS1560 3.1 22.1 1.0 CD2 A:HIS1689 3.2 20.0 1.0 CG A:ASP1562 3.4 35.0 1.0 O A:HOH1948 3.8 26.4 1.0 OD1 A:ASP1562 3.8 45.2 1.0 ND1 A:HIS1689 4.2 19.1 1.0 ND1 A:HIS1560 4.2 22.8 1.0 CG A:HIS1560 4.3 20.3 1.0 CG A:HIS1689 4.3 19.8 1.0 O A:HOH2173 4.4 36.9 1.0 OH A:TYR1541 4.5 29.3 1.0 CB A:ASP1562 4.8 29.4 1.0

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1803 b:24.8 occ:1.00 OD2 B:ASP1562 2.1 25.2 1.0 NE2 B:HIS1689 2.1 23.1 1.0 NE2 B:HIS1560 2.2 26.2 1.0 CE1 B:HIS1689 3.0 26.5 1.0 CE1 B:HIS1560 3.1 29.3 1.0 CG B:ASP1562 3.1 27.0 1.0 CD2 B:HIS1560 3.2 26.8 1.0 CD2 B:HIS1689 3.3 26.4 1.0 OD1 B:ASP1562 3.5 29.4 1.0 ND1 B:HIS1689 4.2 25.2 1.0 ND1 B:HIS1560 4.2 25.3 1.0 CG B:HIS1689 4.3 24.5 1.0 CG B:HIS1560 4.3 26.4 1.0 OH B:TYR1541 4.4 27.9 1.0 CB B:ASP1562 4.5 25.6 1.0

M.Snee, R.Nowak, C.Johansson, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann. Pandda Analysis Group Deposition of Human JMJD1B Screened Against the Dspl Fragment Library To Be Published.