Manganese in PDB 5rau: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B, PDB code: 5rau 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)	55.01 / 1.73
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.680, 93.800, 93.220, 90.00, 107.70, 90.00
R / Rfree (%)	17.7 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B 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 DA000165B (pdb code 5rau). 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 DA000165B, PDB code: 5rau:
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 DA000165B


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 DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1806 b:54.3 occ:1.00 NE2 A:HIS1560 2.3 26.7 1.0 NE2 A:HIS1689 2.4 18.7 1.0 CE1 A:HIS1689 2.9 20.0 1.0 O A:HOH2191 3.0 33.7 1.0 CE1 A:HIS1560 3.2 24.9 1.0 CD2 A:HIS1560 3.3 25.0 1.0 CD2 A:HIS1689 3.6 20.1 1.0 ND1 A:HIS1689 4.2 18.8 1.0 ND1 A:HIS1560 4.3 23.6 1.0 CG A:HIS1560 4.4 20.8 1.0 OD1 A:ASP1562 4.4 35.0 0.5 CG A:HIS1689 4.5 18.1 1.0 O A:HOH2088 4.7 53.4 1.0 CB A:ASP1562 4.7 27.0 0.5

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B


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 DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1802 b:37.1 occ:1.00 OD2 B:ASP1562 2.1 30.8 1.0 NE2 B:HIS1560 2.2 25.7 1.0 NE2 B:HIS1689 2.2 22.5 1.0 CE1 B:HIS1689 2.9 24.4 1.0 CE1 B:HIS1560 3.1 25.3 1.0 CG B:ASP1562 3.2 31.1 1.0 CD2 B:HIS1560 3.2 24.6 1.0 CD2 B:HIS1689 3.4 23.6 1.0 OD1 B:ASP1562 3.6 34.7 1.0 ND1 B:HIS1689 4.1 20.6 1.0 ND1 B:HIS1560 4.2 23.4 1.0 CG B:HIS1560 4.3 22.4 1.0 CG B:HIS1689 4.3 21.5 1.0 CB B:ASP1562 4.5 24.6 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.