Manganese in PDB 5rae: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A, PDB code: 5rae 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)	54.43 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.270, 93.430, 92.860, 90.00, 107.55, 90.00
R / Rfree (%)	18 / 22.2

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A 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 FM001558A (pdb code 5rae). 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 FM001558A, PDB code: 5rae:
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 FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1806 b:58.7 occ:1.00 NE2 A:HIS1689 2.4 18.3 1.0 NE2 A:HIS1560 2.4 26.5 1.0 OD2 A:ASP1562 2.6 43.9 1.0 O A:HOH1953 3.1 42.9 1.0 CE1 A:HIS1689 3.1 18.6 1.0 CE1 A:HIS1560 3.2 24.1 1.0 CD2 A:HIS1560 3.5 23.9 1.0 CD2 A:HIS1689 3.5 18.3 1.0 CG A:ASP1562 3.7 39.5 1.0 OD1 A:ASP1562 4.1 48.8 1.0 ND1 A:HIS1689 4.3 19.9 1.0 ND1 A:HIS1560 4.3 24.9 1.0 CG A:HIS1560 4.5 23.1 1.0 CG A:HIS1689 4.6 19.9 1.0 O A:HOH1975 4.8 59.1 1.0 CB A:ASP1562 4.9 31.3 1.0

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1802 b:41.3 occ:1.00 OD2 B:ASP1562 2.2 34.3 1.0 NE2 B:HIS1560 2.3 25.9 1.0 NE2 B:HIS1689 2.3 23.0 1.0 CE1 B:HIS1689 3.1 23.8 1.0 CE1 B:HIS1560 3.1 27.7 1.0 CG B:ASP1562 3.2 35.5 1.0 CD2 B:HIS1560 3.3 26.2 1.0 CD2 B:HIS1689 3.4 22.7 1.0 OD1 B:ASP1562 3.5 39.0 1.0 ND1 B:HIS1560 4.3 26.4 1.0 ND1 B:HIS1689 4.3 22.8 1.0 CG B:HIS1560 4.4 25.5 1.0 CG B:HIS1689 4.4 23.4 1.0 CB B:ASP1562 4.5 30.3 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.