Manganese in PDB 5fz4: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fz4 was solved by R.Nowak, T.Krojer, N.Pearce, R.Talon, P.Collins, C.Johansson, C.Gileadi, K.Kupinska, C.Strain-Damerell, A.Szykowska, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, F.Von Delft, P.E.Brennan, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.68 / 2.07
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	141.360, 141.360, 151.960, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 23.4

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Chlorine	(Cl)	1 atom

The binding sites of Manganese atom in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) (pdb code 5fz4). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total only one binding site of Manganese was determined in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fz4:

Manganese binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment (3R)-1-[(3-Phenyl-1,2,4-Oxadiazol-5-Yl) Methyl]Pyrrolidin-3-Ol (N10057A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1757 b:39.4 occ:1.00 O A:HOH2103 2.0 38.2 1.0 OE2 A:GLU501 2.1 45.0 1.0 NE2 A:HIS499 2.1 46.4 1.0 NE2 A:HIS587 2.2 37.9 1.0 O A:HOH2109 2.3 42.3 1.0 O A:HOH2104 2.4 41.8 1.0 CE1 A:HIS499 2.8 48.3 1.0 CD A:GLU501 3.1 39.5 1.0 CE1 A:HIS587 3.1 36.5 1.0 CD2 A:HIS587 3.3 32.4 1.0 CD2 A:HIS499 3.3 43.3 1.0 OE1 A:GLU501 3.4 40.9 1.0 O A:HOH2049 4.0 56.1 1.0 ND1 A:HIS499 4.0 47.1 1.0 O A:HOH2113 4.2 54.3 1.0 ND1 A:HIS587 4.2 34.3 1.0 CG A:HIS499 4.3 43.3 1.0 OG A:SER507 4.4 38.8 1.0 CG A:HIS587 4.4 36.8 1.0 CG A:GLU501 4.4 40.0 1.0 O A:DMS1770 4.8 57.3 1.0 CB A:SER507 4.9 39.9 1.0

R.Nowak, T.Krojer, C.Johansson, C.Gileadi, K.Kupinska, C.Strain-Damerell, A.Szykowska, R.Talon, P.Collins, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, F.Von Delft, P.E.Brennan, U.Oppermann. Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with N10057A To Be Published.