Manganese in PDB 5ray: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A, PDB code: 5ray 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)	47.47 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.860, 93.620, 93.661, 90.00, 108.06, 90.00
R / Rfree (%)	19 / 22.1

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Chlorine	(Cl)	5 atoms

The binding sites of Manganese atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A (pdb code 5ray). 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 FM001469A, PDB code: 5ray:
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 FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1806 b:72.7 occ:1.00 NE2 A:HIS1560 2.3 27.1 1.0 OD2 A:ASP1562 2.5 30.4 1.0 CE1 A:HIS1560 3.1 25.2 1.0 NE2 A:HIS1689 3.1 18.9 1.0 CD2 A:HIS1560 3.4 25.0 1.0 CG A:ASP1562 3.5 31.3 1.0 O A:HOH1925 3.5 29.3 1.0 O A:HOH2172 3.6 61.8 1.0 CE1 A:HIS1689 3.6 21.2 1.0 OD1 A:ASP1562 3.8 36.4 1.0 ND1 A:HIS1560 4.3 23.9 1.0 CD2 A:HIS1689 4.3 19.8 1.0 CG A:HIS1560 4.4 21.5 1.0 CB A:ASP1562 4.8 23.6 1.0 O A:HOH1941 4.9 58.0 1.0 ND1 A:HIS1689 4.9 17.6 1.0

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1802 b:44.5 occ:1.00 OD2 B:ASP1562 2.2 28.6 1.0 NE2 B:HIS1560 2.2 25.6 1.0 NE2 B:HIS1689 2.5 23.8 1.0 CE1 B:HIS1560 2.9 26.9 1.0 CE1 B:HIS1689 3.1 24.7 1.0 CG B:ASP1562 3.2 28.2 1.0 CD2 B:HIS1560 3.3 28.3 1.0 OD1 B:ASP1562 3.5 34.4 1.0 CD2 B:HIS1689 3.7 25.2 1.0 ND1 B:HIS1560 4.1 24.5 1.0 ND1 B:HIS1689 4.3 23.0 1.0 CG B:HIS1560 4.4 24.6 1.0 CB B:ASP1562 4.5 23.7 1.0 CG B:HIS1689 4.7 21.9 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.