Manganese in PDB 5raq: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A, PDB code: 5raq 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)	64.56 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.370, 93.720, 93.474, 90.00, 108.11, 90.00
R / Rfree (%)	18.1 / 21.6

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A 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 FM001577A (pdb code 5raq). 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 FM001577A, PDB code: 5raq:
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 FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1806 b:63.7 occ:1.00 O A:HOH1991 2.3 57.2 1.0 NE2 A:HIS1560 2.3 25.0 1.0 NE2 A:HIS1689 2.5 22.7 1.0 OD2 A:ASP1562 2.5 52.4 1.0 CE1 A:HIS1560 3.1 24.4 1.0 CE1 A:HIS1689 3.2 24.7 1.0 O A:HOH1920 3.2 39.1 1.0 CD2 A:HIS1560 3.4 25.8 1.0 CD2 A:HIS1689 3.7 23.1 1.0 CG A:ASP1562 3.7 40.7 1.0 OD1 A:ASP1562 4.2 46.4 1.0 ND1 A:HIS1560 4.3 23.8 1.0 ND1 A:HIS1689 4.4 22.2 1.0 CG A:HIS1560 4.4 21.8 1.0 CG A:HIS1689 4.7 21.3 1.0 CB A:ASP1562 4.9 33.8 1.0

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1803 b:45.7 occ:1.00 OD2 B:ASP1562 2.0 35.1 1.0 NE2 B:HIS1689 2.3 24.3 1.0 NE2 B:HIS1560 2.3 29.1 1.0 CE1 B:HIS1689 3.0 25.0 1.0 CG B:ASP1562 3.1 34.0 1.0 CE1 B:HIS1560 3.2 29.8 1.0 CD2 B:HIS1560 3.3 28.1 1.0 OD1 B:ASP1562 3.5 37.7 1.0 CD2 B:HIS1689 3.5 25.9 1.0 ND1 B:HIS1689 4.2 25.4 1.0 ND1 B:HIS1560 4.3 29.9 1.0 CG B:HIS1560 4.4 29.4 1.0 CB B:ASP1562 4.4 29.9 1.0 CG B:HIS1689 4.4 24.7 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.