Chlorine in PDB 5fz0: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (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 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fz0 was solved by R.Nowak, T.Krojer, N.Pearce, 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)	96.74 / 2.42
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.880, 143.880, 153.470, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 23.3

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) 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 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) (pdb code 5fz0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fz0:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)


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 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (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:Cl1766 b:93.5 occ:1.00 ND2 A:ASN91 2.4 62.0 1.0 O A:GLU419 2.7 91.4 1.0 O A:THR416 2.8 83.8 1.0 O A:LEU413 2.8 63.6 1.0 O A:LEU90 3.1 64.4 1.0 CG A:ASN91 3.6 67.0 1.0 C A:GLU419 3.9 83.0 1.0 C A:THR416 4.0 81.3 1.0 C A:LEU413 4.0 59.3 1.0 C A:LEU90 4.0 64.6 1.0 CA A:VAL414 4.2 55.5 1.0 O A:VAL414 4.3 56.3 1.0 CB A:GLU419 4.3 87.2 1.0 C A:VAL414 4.4 60.8 1.0 CA A:ASN91 4.4 64.6 1.0 OD1 A:ASN91 4.4 65.0 1.0 CB A:ASN91 4.5 61.1 1.0 CA A:GLU419 4.6 82.4 1.0 N A:ASN91 4.6 67.1 1.0 N A:THR416 4.6 74.0 1.0 N A:VAL414 4.6 56.7 1.0 CA A:THR416 4.8 73.0 1.0 N A:GLU419 4.8 90.8 1.0 N A:ASP420 4.9 86.1 1.0 N A:ILE417 4.9 88.3 1.0 CA A:ILE417 4.9 90.4 1.0 CA A:ASP420 5.0 84.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)


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 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (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:Cl1767 b:90.5 occ:0.75 CL A:DJ61767 0.0 90.5 0.8 C9 A:DJ61767 1.7 76.8 0.8 C6 A:DJ61767 2.8 68.2 0.8 O A:DJ61767 2.9 63.0 0.8 S A:DJ61767 2.9 70.3 0.8 C5 A:DJ61767 3.1 64.0 0.8 S A:DMS1757 3.3 0.3 1.0 O A:SER495 3.3 50.3 0.6 O A:SER495 3.4 50.3 0.4 O1 A:EDO1765 3.4 66.0 1.0 CE2 A:TYR425 3.5 66.9 1.0 C1 A:DMS1757 3.5 65.8 1.0 OH A:TYR425 3.6 66.0 1.0 CZ A:TYR425 3.7 66.1 1.0 C7 A:DJ61767 4.0 66.8 0.8 C8 A:DJ61767 4.1 76.8 0.8 CB A:PHE496 4.2 45.7 1.0 CA A:PHE496 4.3 49.8 1.0 C2 A:DMS1757 4.3 84.3 1.0 CD2 A:TYR425 4.3 69.1 1.0 N1 A:DJ61767 4.3 56.7 0.8 O A:DMS1757 4.3 96.4 1.0 C A:SER495 4.4 49.0 0.6 C A:SER495 4.4 49.0 0.4 NE2 A:GLN88 4.5 56.2 1.0 CE1 A:TYR425 4.6 64.5 1.0 C1 A:EDO1765 4.7 58.0 1.0 N A:PHE496 4.8 43.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 2,5-Dichloro-N-(Pyridin-3-Yl)Thiophene-3-Carboxamide (N08137B) (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:Cl1767 b:80.8 occ:0.75 CL1 A:DJ61767 0.0 80.8 0.8 C8 A:DJ61767 1.7 76.8 0.8 C7 A:DJ61767 2.8 66.8 0.8 S A:DJ61767 3.0 70.3 0.8 NH1 A:ARG86 3.1 78.2 1.0 O A:ARG98 3.3 0.4 1.0 CG1 A:VAL99 3.5 88.8 1.0 CG2 A:VAL99 3.7 88.7 1.0 CZ3 A:TRP486 3.8 76.6 1.0 CZ A:ARG86 3.9 83.6 1.0 CB A:VAL99 3.9 0.8 1.0 C6 A:DJ61767 4.0 68.2 0.8 CA A:VAL99 4.0 0.8 1.0 C9 A:DJ61767 4.1 76.8 0.8 CB A:ALA427 4.2 59.4 1.0 C A:ARG98 4.3 1.0 1.0 NH2 A:ARG86 4.3 79.5 1.0 CH2 A:TRP486 4.3 75.0 1.0 O A:HOH2029 4.4 68.7 1.0 N A:VAL99 4.6 0.6 1.0 CE3 A:TRP486 4.7 75.2 1.0 NE A:ARG86 4.7 84.3 1.0 O A:ALA427 4.8 64.3 1.0

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. Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with N11213A To Be Published.