Zinc in PDB 5fza: Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map)

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map), PDB code: 5fza 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)	29.71 / 2.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	141.370, 141.370, 153.105, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 22.8

The structure of Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map) also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
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 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map) (pdb code 5fza). 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 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map), PDB code: 5fza:
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 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map)


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 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1754 b:29.6 occ:1.00 ND1 A:HIS718 2.1 34.5 1.0 SG A:CYS692 2.1 26.4 1.0 SG A:CYS715 2.3 29.2 1.0 SG A:CYS695 2.4 28.7 1.0 CE1 A:HIS718 3.0 32.6 1.0 CB A:CYS692 3.1 26.4 1.0 CG A:HIS718 3.2 38.0 1.0 CB A:CYS695 3.3 24.1 1.0 CB A:CYS715 3.5 24.9 1.0 CB A:HIS718 3.7 34.1 1.0 N A:CYS695 3.7 33.9 1.0 N A:CYS715 3.9 25.6 1.0 CA A:CYS695 4.1 31.1 1.0 NE2 A:HIS718 4.2 34.0 1.0 CA A:CYS715 4.2 27.8 1.0 CD2 A:HIS718 4.3 32.9 1.0 CG2 A:THR697 4.4 31.8 1.0 CA A:CYS692 4.5 26.1 1.0 N A:HIS718 4.6 31.0 1.0 CD A:ARG619 4.6 35.0 1.0 CB A:LYS694 4.6 31.1 1.0 C A:CYS715 4.7 27.2 1.0 O A:CYS715 4.7 27.0 1.0 CB A:HIS717 4.8 33.7 1.0 C A:CYS695 4.8 29.9 1.0 CA A:HIS718 4.8 36.0 1.0 C A:LYS694 4.8 44.3 1.0 CG A:ARG619 4.9 36.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map)


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 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1755 b:50.5 occ:1.00 SG A:CYS723 2.3 43.7 1.0 CB A:CYS708 2.4 54.7 1.0 SG A:CYS706 2.5 36.4 1.0 SG A:CYS708 2.6 59.1 1.0 SG A:CYS725 2.7 44.4 1.0 CB A:CYS725 3.2 34.0 1.0 CB A:CYS723 3.3 37.2 1.0 CB A:CYS706 3.4 32.7 1.0 CA A:CYS708 3.8 47.7 1.0 N A:CYS725 4.1 37.6 1.0 N A:CYS708 4.2 44.6 1.0 CA A:CYS725 4.3 40.8 1.0 CE1 A:TYR730 4.3 35.5 1.0 C A:CYS708 4.5 55.8 1.0 CA A:CYS723 4.7 32.2 1.0 N A:LYS709 4.7 48.2 1.0 CA A:CYS706 4.8 33.1 1.0 N A:SER724 4.9 40.2 1.0 C A:CYS723 4.9 36.4 1.0 C A:CYS706 4.9 44.8 1.0

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. Crystal Structure of the Catalytic Domain of Human JARID1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map) To Be Published.