Manganese in PDB 5rao: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A, PDB code: 5rao 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)	54.78 / 1.59
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.540, 93.610, 93.435, 90.00, 108.01, 90.00
R / Rfree (%)	18.2 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A 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 FM001084A (pdb code 5rao). 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 FM001084A, PDB code: 5rao:
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 FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1806 b:21.8 occ:1.00 N A:S3S1801 2.1 17.6 0.6 O A:HOH2084 2.1 15.8 0.6 NE2 A:HIS1560 2.2 21.0 1.0 NE2 A:HIS1689 2.2 17.6 1.0 OD2 A:ASP1562 2.4 22.9 0.6 C7 A:S3S1801 3.0 18.4 0.6 C6 A:S3S1801 3.0 15.8 0.6 CE1 A:HIS1689 3.1 19.8 1.0 CE1 A:HIS1560 3.1 20.7 1.0 CD2 A:HIS1560 3.2 21.6 1.0 CD2 A:HIS1689 3.3 17.7 1.0 CG A:ASP1562 3.4 24.5 0.6 OD1 A:ASP1562 3.7 28.1 0.6 O A:HOH2170 3.9 30.4 1.0 ND1 A:HIS1560 4.2 19.7 1.0 ND1 A:HIS1689 4.2 16.9 1.0 C5 A:S3S1801 4.3 18.5 0.6 CG A:HIS1560 4.3 18.1 1.0 C8 A:S3S1801 4.3 17.1 0.6 CG A:HIS1689 4.4 17.3 1.0 O A:HOH2205 4.4 40.3 1.0 O A:HOH2079 4.5 21.2 0.6 O A:HOH2140 4.6 13.1 0.6 C4 A:S3S1801 4.7 19.7 0.6 CB A:ASP1562 4.7 23.4 0.6

Manganese binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1803 b:23.9 occ:1.00 N B:S3S1801 2.0 23.0 0.7 O B:HOH2061 2.2 20.8 0.7 OD2 B:ASP1562 2.2 24.5 1.0 NE2 B:HIS1560 2.2 23.4 1.0 NE2 B:HIS1689 2.2 22.1 1.0 C7 B:S3S1801 2.9 21.8 0.7 C6 B:S3S1801 3.0 24.0 0.7 CE1 B:HIS1689 3.1 23.8 1.0 CE1 B:HIS1560 3.1 27.5 1.0 CG B:ASP1562 3.2 27.5 1.0 CD2 B:HIS1560 3.2 24.9 1.0 CD2 B:HIS1689 3.3 22.1 1.0 OD1 B:ASP1562 3.6 29.9 1.0 O B:HOH2101 3.9 25.0 0.7 C8 B:S3S1801 4.1 24.3 0.7 ND1 B:HIS1689 4.2 21.7 1.0 ND1 B:HIS1560 4.3 22.7 1.0 C5 B:S3S1801 4.3 24.9 0.7 CG B:HIS1560 4.3 24.3 1.0 CG B:HIS1689 4.4 21.9 1.0 O B:HOH1950 4.5 30.5 0.7 CB B:ASP1562 4.5 21.9 1.0 O B:HOH2170 4.6 31.9 0.7 O B:HOH2077 4.6 20.3 0.7 C4 B:S3S1801 4.6 25.3 0.7 O B:HOH1926 4.8 33.1 0.7 OH B:TYR1541 4.9 36.2 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.