Manganese in PDB 5fzh: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (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 Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fzh was solved by R.Nowak, T.Krojer, C.Johansson, K.Kupinska, A.Szykowska, N.Pearce, R.Talon, P.Collins, C.Gileadi, C.Strain-Damerell, 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)	97.01 / 2.09
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	144.130, 144.130, 154.160, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 22.2

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Zinc	(Zn)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Manganese atom in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) (pdb code 5fzh). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fzh:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (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 Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (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:Mn1758 b:39.1 occ:1.00 O A:HOH2115 2.0 40.8 1.0 NE2 A:HIS499 2.1 42.0 1.0 NE2 A:HIS587 2.2 40.4 1.0 OE2 A:GLU501 2.2 41.6 1.0 O A:HOH2116 2.2 40.6 1.0 O A:HOH2121 2.4 44.8 1.0 CE1 A:HIS499 2.9 41.6 1.0 CE1 A:HIS587 3.0 39.7 1.0 CD A:GLU501 3.1 43.1 1.0 CD2 A:HIS499 3.2 41.6 1.0 CD2 A:HIS587 3.2 36.3 1.0 OE1 A:GLU501 3.4 42.7 1.0 O A:HOH2128 3.8 46.5 1.0 ND1 A:HIS499 4.1 45.0 1.0 O A:HOH2054 4.1 52.8 1.0 ND1 A:HIS587 4.2 37.5 1.0 CG A:HIS499 4.3 41.5 1.0 CG A:HIS587 4.3 43.5 1.0 OG A:SER507 4.4 41.7 1.0 CG A:GLU501 4.4 41.0 1.0 O A:DMS1755 4.5 54.6 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (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 2 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2- Carboxylicacid (N11181A) (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:Mn2000 b:96.2 occ:1.00 O A:HOH2166 3.4 68.9 1.0 O A:HOH2163 3.6 50.3 1.0 NE2 A:HIS718 3.9 51.9 1.0 CE1 A:HIS622 4.0 52.8 1.0 CE A:LYS694 4.2 63.1 1.0 CD2 A:HIS718 4.5 47.5 1.0 NE2 A:HIS622 4.6 56.2 1.0 CE1 A:HIS718 5.0 52.6 1.0

R.Nowak, T.Krojer, C.Johansson, K.Kupinska, A.Szykowska, N.Pearce, R.Talon, P.Collins, C.Gileadi, C.Strain-Damerell, 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 Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2-Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To Be Published.