Fluorine 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:

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

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was 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:

Fluorine binding site 1 out of 1 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 Fluorine with other atoms in the F 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:F1770 b:63.6 occ:1.00 F A:0TI1770 0.0 63.6 1.0 C5 A:0TI1770 1.4 56.2 1.0 C4 A:0TI1770 2.4 51.4 1.0 C A:0TI1770 2.4 48.7 1.0 C2 A:DMS1756 3.0 57.3 1.0 C3 A:0TI1770 3.6 51.1 1.0 C1 A:0TI1770 3.6 51.3 1.0 CG2 A:VAL99 3.6 54.9 1.0 O A:HOH2055 3.6 57.1 1.0 CE2 A:TYR425 3.9 53.2 1.0 C2 A:0TI1770 4.1 49.9 1.0 CE1 A:TYR488 4.2 43.8 1.0 CB A:ALA427 4.2 46.7 1.0 O A:DMS1756 4.2 59.8 1.0 S A:DMS1756 4.3 65.2 1.0 O A:HOH2110 4.4 52.9 1.0 CB A:VAL99 4.4 62.3 1.0 O A:HOH2107 4.5 62.3 1.0 OH A:TYR425 4.6 54.4 1.0 CD1 A:TYR488 4.6 42.0 1.0 CZ A:TYR425 4.6 49.1 1.0 CD2 A:TYR425 4.6 48.1 1.0 C1 A:DMS1756 4.8 60.1 1.0 CB A:PHE496 4.9 39.9 1.0 C6 A:0TI1770 5.0 46.8 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.