Chlorine in PDB 5fz1: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (Ligand Modelled Based on Pandda Event Map)

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (Ligand Modelled Based on Pandda Event Map), PDB code: 5fz1 was solved by R.Nowak, T.Krojer, 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)	96.35 / 2.39
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.300, 143.300, 152.890, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 22.2

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (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 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (Ligand Modelled Based on Pandda Event Map) (pdb code 5fz1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (Ligand Modelled Based on Pandda Event Map), PDB code: 5fz1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (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 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (Ligand Modelled Based on Pandda Event Map) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1773 b:75.2 occ:0.69 CL A:W771773 0.0 75.2 0.7 C11 A:W771773 1.7 69.4 0.7 C10 A:W771773 2.7 67.0 0.7 O A:DMS1757 2.7 77.5 1.0 C6 A:W771773 2.7 59.2 0.7 O A:W771773 2.9 62.9 0.7 C5 A:W771773 3.1 56.0 0.7 O1 A:EDO1770 3.1 51.6 1.0 CE2 A:TYR425 3.4 54.4 1.0 O A:SER495 3.5 34.0 1.0 CZ A:TYR425 3.8 51.4 1.0 OH A:TYR425 4.0 55.5 1.0 C9 A:W771773 4.0 65.5 0.7 CD2 A:TYR425 4.0 43.3 1.0 C7 A:W771773 4.0 59.0 0.7 S A:DMS1757 4.1 75.3 1.0 N1 A:W771773 4.3 46.8 0.7 CB A:PHE496 4.3 34.3 1.0 C1 A:EDO1770 4.3 36.4 1.0 C A:SER495 4.4 39.3 1.0 CA A:PHE496 4.4 41.5 1.0 C2 A:EDO1770 4.4 56.1 1.0 C1 A:DMS1757 4.5 57.3 1.0 C8 A:W771773 4.5 63.5 0.7 CE1 A:TYR425 4.7 52.5 1.0 N A:PHE496 4.7 36.4 1.0 O2 A:EDO1772 4.8 84.8 1.0 CG A:TYR425 4.8 52.4 1.0 NE2 A:GLN88 4.9 50.0 1.0 O A:HOH2095 4.9 48.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (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 2 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment 2,4-Dichloro-N-Pyridin-3-Ylbenzamide (E48115B) (Ligand Modelled Based on Pandda Event Map) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1773 b:70.2 occ:0.69 CL1 A:W771773 0.0 70.2 0.7 C9 A:W771773 1.7 65.5 0.7 C10 A:W771773 2.7 67.0 0.7 C8 A:W771773 2.7 63.5 0.7 NH1 A:ARG86 3.2 74.6 1.0 O A:ARG98 3.3 91.3 1.0 CA A:VAL99 3.5 95.3 1.0 CG1 A:VAL99 3.7 86.8 1.0 CZ A:ARG86 3.8 72.6 1.0 CD A:ARG86 4.0 65.0 1.0 C11 A:W771773 4.0 69.4 0.7 C7 A:W771773 4.0 59.0 0.7 N A:LYS100 4.0 99.2 1.0 NE A:ARG86 4.1 71.7 1.0 CB A:VAL99 4.1 89.3 1.0 C A:VAL99 4.2 0.2 1.0 C A:ARG98 4.2 91.5 1.0 OH A:TYR425 4.2 55.5 1.0 N A:VAL99 4.3 85.0 1.0 O A:HOH2033 4.3 68.6 1.0 CB A:ALA427 4.4 44.4 1.0 CG2 A:VAL99 4.5 88.1 1.0 C6 A:W771773 4.5 59.2 0.7 NH2 A:ARG86 4.6 70.3 1.0 O2 A:EDO1772 4.8 84.8 1.0 CE2 A:TYR425 4.9 54.4 1.0

R.Nowak, T.Krojer, C.Johansson, N.Pearce, 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. Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with E48115B To Be Published.