Manganese in PDB 5ras: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS036302B

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS036302B, PDB code: 5ras 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)	89.11 / 1.58
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.030, 93.630, 93.796, 90.00, 108.19, 90.00
R / Rfree (%)	19.2 / 21.6

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS036302B 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 XS036302B (pdb code 5ras). 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 XS036302B, PDB code: 5ras:
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 XS036302B


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 XS036302B within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1805 b:47.1 occ:1.00 NE2 A:HIS1560 2.3 21.9 1.0 NE2 A:HIS1689 2.3 16.9 1.0 OD2 A:ASP1562 2.3 32.6 1.0 CE1 A:HIS1689 2.9 19.1 1.0 O A:HOH1925 3.0 29.2 1.0 CE1 A:HIS1560 3.1 19.9 1.0 CD2 A:HIS1560 3.3 21.6 1.0 CD2 A:HIS1689 3.5 17.7 1.0 CG A:ASP1562 3.5 30.7 1.0 OD1 A:ASP1562 4.1 40.1 1.0 ND1 A:HIS1689 4.1 15.8 1.0 ND1 A:HIS1560 4.3 19.0 1.0 CG A:HIS1560 4.4 18.1 1.0 CG A:HIS1689 4.5 15.4 1.0 CB A:ASP1562 4.7 22.6 1.0 O A:HOH2011 4.8 51.8 1.0

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS036302B


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 XS036302B within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1803 b:28.9 occ:1.00 NE2 B:HIS1560 2.1 21.3 1.0 OD2 B:ASP1562 2.2 22.9 1.0 NE2 B:HIS1689 2.2 18.6 1.0 CE1 B:HIS1689 2.8 20.1 1.0 CE1 B:HIS1560 3.0 20.5 1.0 CG B:ASP1562 3.2 25.8 1.0 CD2 B:HIS1560 3.2 21.1 1.0 CD2 B:HIS1689 3.4 19.9 1.0 OD1 B:ASP1562 3.6 31.3 1.0 ND1 B:HIS1689 4.1 18.1 1.0 ND1 B:HIS1560 4.2 20.0 1.0 CG B:HIS1560 4.3 20.0 1.0 CG B:HIS1689 4.3 18.1 1.0 CB B:ASP1562 4.5 20.8 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.