Chlorine in PDB 5fyy: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map)

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map), PDB code: 5fyy was solved by R.Nowak, T.Krojer, C.Johansson, C.Gileadi, K.Kupinska, C.Strain-Damerell, A.Szykowska, N.Pearce, 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)	46.41 / 2.18
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	141.790, 141.790, 152.300, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 22.2

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map) also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map) (pdb code 5fyy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map), PDB code: 5fyy:

Chlorine binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 3-Pyridin-3-Ylaniline (N05798A) (Ligand Modelled Based on Pandda Event Map) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1756 b:69.4 occ:1.00 ND2 A:ASN91 2.3 54.2 1.0 O A:LEU413 2.8 48.1 1.0 O A:THR416 2.9 70.0 1.0 O A:GLU419 2.9 72.6 1.0 O A:LEU90 3.1 38.1 1.0 O A:HOH2049 3.4 57.6 1.0 CG A:ASN91 3.5 44.1 1.0 O A:HOH2047 3.7 53.2 1.0 C A:THR416 3.9 64.5 1.0 O A:VAL414 3.9 40.2 1.0 C A:LEU413 4.0 44.2 1.0 C A:GLU419 4.0 58.4 1.0 C A:VAL414 4.1 43.9 1.0 CA A:VAL414 4.1 37.7 1.0 CA A:ASN91 4.1 40.8 1.0 C A:LEU90 4.1 38.6 1.0 CB A:ASN91 4.1 45.6 1.0 CB A:GLU419 4.3 62.1 1.0 N A:ASN91 4.5 42.1 1.0 OD1 A:ASN91 4.5 58.6 1.0 N A:VAL414 4.5 37.4 1.0 N A:THR416 4.6 62.7 1.0 CA A:GLU419 4.6 61.6 1.0 CA A:ILE417 4.6 76.8 1.0 N A:ILE417 4.7 73.0 1.0 CA A:THR416 4.8 64.9 1.0 O A:ILE417 4.8 75.2 1.0 C A:ILE417 4.8 72.5 1.0 N A:GLU419 4.8 63.4 1.0 N A:SER415 4.8 39.5 1.0

R.Nowak, T.Krojer, C.Johansson, C.Gileadi, K.Kupinska, C.Strain-Damerell, A.Szykowska, F.Von Delft, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann. Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with N05798A To Be Published.