Zinc in PDB 5fz7: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (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 Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fz7 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)	96.33 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	143.300, 143.300, 152.810, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 22.6

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) also contains other interesting chemical elements:

Manganese	(Mn)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Zinc atom in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) (pdb code 5fz7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening), PDB code: 5fz7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (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:Zn1754 b:37.3 occ:1.00 ND1 A:HIS718 2.2 46.3 1.0 SG A:CYS692 2.2 32.7 1.0 SG A:CYS715 2.3 35.6 1.0 SG A:CYS695 2.4 39.8 1.0 CE1 A:HIS718 3.0 44.3 1.0 CB A:CYS692 3.1 33.0 1.0 CG A:HIS718 3.3 45.0 1.0 CB A:CYS695 3.4 36.2 1.0 CB A:CYS715 3.4 32.0 1.0 CB A:HIS718 3.7 36.3 1.0 N A:CYS695 3.8 45.6 1.0 N A:CYS715 3.9 33.8 1.0 CA A:CYS715 4.2 38.7 1.0 NE2 A:HIS718 4.2 52.0 1.0 CA A:CYS695 4.2 40.4 1.0 CG2 A:THR697 4.3 32.1 1.0 CD2 A:HIS718 4.3 42.3 1.0 N A:HIS718 4.6 40.2 1.0 CA A:CYS692 4.6 35.8 1.0 CB A:LYS694 4.6 33.2 1.0 CD A:ARG619 4.6 44.5 1.0 C A:CYS715 4.7 35.6 1.0 O A:CYS715 4.7 35.8 1.0 CA A:HIS718 4.8 40.2 1.0 CB A:HIS717 4.9 38.0 1.0 C A:CYS695 4.9 41.1 1.0 C A:LYS694 4.9 46.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3- Carboxylate (N06131B) (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:Zn1755 b:83.9 occ:1.00 CB A:CYS708 2.4 66.4 1.0 SG A:CYS723 2.5 63.2 1.0 SG A:CYS706 2.6 61.2 1.0 SG A:CYS725 2.8 62.3 1.0 SG A:CYS708 2.9 91.4 1.0 CB A:CYS725 3.3 45.0 1.0 CB A:CYS723 3.5 43.4 1.0 CB A:CYS706 3.7 48.3 1.0 CA A:CYS708 3.8 61.4 1.0 N A:CYS708 4.1 54.6 1.0 N A:CYS725 4.2 57.2 1.0 CA A:CYS725 4.4 52.8 1.0 CE1 A:TYR730 4.5 56.1 1.0 C A:CYS708 4.5 73.2 1.0 N A:LYS709 4.5 67.5 1.0 CG A:LYS709 4.8 62.7 1.0 CA A:CYS723 4.9 45.0 1.0 N A:SER724 4.9 54.8 1.0 CA A:CYS706 5.0 41.6 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 Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3-Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening) To Be Published.