Manganese in PDB 5rag: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001767A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001767A, PDB code: 5rag 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)	64.66 / 1.52
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.660, 93.750, 93.500, 90.00, 107.69, 90.00
R / Rfree (%)	18.2 / 20.2

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001767A also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	5 atoms

The binding sites of Manganese atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001767A (pdb code 5rag). 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 FM001767A, PDB code: 5rag:
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 FM001767A


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 FM001767A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1806 b:47.8 occ:1.00 NE2 A:HIS1689 2.3 17.3 1.0 NE2 A:HIS1560 2.3 21.3 1.0 OD2 A:ASP1562 2.4 29.9 1.0 CE1 A:HIS1689 2.9 19.1 1.0 CE1 A:HIS1560 3.1 21.2 1.0 O A:HOH1948 3.1 26.0 1.0 CD2 A:HIS1560 3.4 21.8 1.0 CD2 A:HIS1689 3.5 16.5 1.0 CG A:ASP1562 3.6 29.3 1.0 OD1 A:ASP1562 4.2 35.9 1.0 ND1 A:HIS1689 4.2 15.4 1.0 ND1 A:HIS1560 4.3 18.7 1.0 CG A:HIS1560 4.4 17.5 1.0 CG A:HIS1689 4.5 15.4 1.0 CB A:ASP1562 4.7 20.4 1.0

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001767A


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 FM001767A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1802 b:32.1 occ:1.00 OD2 B:ASP1562 2.2 24.8 1.0 NE2 B:HIS1689 2.2 18.9 1.0 NE2 B:HIS1560 2.2 21.3 1.0 CE1 B:HIS1689 2.9 20.5 1.0 CE1 B:HIS1560 3.0 21.8 1.0 CG B:ASP1562 3.3 26.5 1.0 CD2 B:HIS1560 3.3 21.3 1.0 CD2 B:HIS1689 3.4 18.8 1.0 OD1 B:ASP1562 3.8 31.0 1.0 ND1 B:HIS1689 4.1 19.0 1.0 ND1 B:HIS1560 4.2 21.1 1.0 CG B:HIS1689 4.4 18.0 1.0 CG B:HIS1560 4.4 20.5 1.0 CB B:ASP1562 4.5 21.8 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.