Chlorine in PDB 6h1h: Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)

All present enzymatic activity of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720):
1.13.11.24;

The structure of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720), PDB code: 6h1h was solved by S.Ali, Y.V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.00 / 1.54
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.300, 67.408, 107.681, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.3

The structure of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Iron	(Fe)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) (pdb code 6h1h). 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 Human Pirin in Complex with Compound 7 (PLX4720), PDB code: 6h1h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


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 Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:16.1 occ:0.64 CL A:FJE302 0.0 16.1 0.6 CL A:FJE302 0.0 16.6 0.1 C14 A:FJE302 1.7 14.0 0.6 C14 A:FJE302 1.7 16.4 0.1 C15 A:FJE302 2.7 13.2 0.6 C15 A:FJE302 2.7 16.3 0.1 C13 A:FJE302 2.7 15.5 0.6 C13 A:FJE302 2.7 17.0 0.1 NE2 A:GLN115 3.4 15.4 1.0 CD2 A:PHE53 3.5 18.8 1.0 OE1 A:GLU103 3.6 17.8 1.0 CB A:GLU103 3.7 13.4 1.0 CD A:GLU103 3.7 18.3 1.0 CE A:MET73 3.8 20.9 1.0 CE2 A:PHE53 3.8 20.9 1.0 OE2 A:GLU103 3.9 16.0 1.0 C16 A:FJE302 4.0 14.6 0.6 N2 A:FJE302 4.0 15.5 0.6 C16 A:FJE302 4.0 16.8 0.1 N2 A:FJE302 4.0 17.1 0.1 CG A:PHE53 4.2 17.1 1.0 CG A:GLU103 4.2 15.6 1.0 CD A:GLN115 4.2 18.7 1.0 CZ A:PHE45 4.4 17.9 1.0 O A:HOH711 4.4 36.7 0.6 C12 A:FJE302 4.4 16.0 0.6 C12 A:FJE302 4.4 17.4 0.1 CE1 A:PHE45 4.5 19.3 1.0 OE1 A:GLN115 4.6 14.9 1.0 CE2 A:PHE45 4.6 19.2 1.0 CB A:PHE53 4.6 15.3 1.0 CZ A:PHE53 4.7 19.1 1.0 CD1 A:PHE45 4.9 18.3 1.0 O A:HOH421 4.9 29.7 1.0 OG A:SER65 4.9 18.6 1.0 CD2 A:PHE45 4.9 17.1 1.0 O A:GLU103 4.9 16.2 1.0 CD1 A:PHE53 5.0 20.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


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 Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:16.6 occ:0.15 CL A:FJE302 0.0 16.6 0.1 CL A:FJE302 0.0 16.1 0.6 C14 A:FJE302 1.7 14.0 0.6 C14 A:FJE302 1.7 16.4 0.1 C15 A:FJE302 2.7 13.2 0.6 C15 A:FJE302 2.7 16.3 0.1 C13 A:FJE302 2.7 15.5 0.6 C13 A:FJE302 2.7 17.0 0.1 NE2 A:GLN115 3.4 15.4 1.0 CD2 A:PHE53 3.5 18.8 1.0 OE1 A:GLU103 3.6 17.8 1.0 CD A:GLU103 3.7 18.3 1.0 CB A:GLU103 3.7 13.4 1.0 CE2 A:PHE53 3.8 20.9 1.0 CE A:MET73 3.8 20.9 1.0 OE2 A:GLU103 3.9 16.0 1.0 C16 A:FJE302 4.0 14.6 0.6 C16 A:FJE302 4.0 16.8 0.1 N2 A:FJE302 4.0 15.5 0.6 N2 A:FJE302 4.0 17.1 0.1 CG A:PHE53 4.2 17.1 1.0 CG A:GLU103 4.2 15.6 1.0 CD A:GLN115 4.2 18.7 1.0 CZ A:PHE45 4.4 17.9 1.0 C12 A:FJE302 4.4 16.0 0.6 C12 A:FJE302 4.4 17.4 0.1 O A:HOH711 4.4 36.7 0.6 CE1 A:PHE45 4.5 19.3 1.0 OE1 A:GLN115 4.6 14.9 1.0 CE2 A:PHE45 4.6 19.2 1.0 CB A:PHE53 4.6 15.3 1.0 CZ A:PHE53 4.7 19.1 1.0 CD1 A:PHE45 4.9 18.3 1.0 O A:HOH421 4.9 29.7 1.0 OG A:SER65 4.9 18.6 1.0 CD2 A:PHE45 4.9 17.1 1.0 O A:GLU103 4.9 16.2 1.0 CD1 A:PHE53 5.0 20.0 1.0

J.Meyers, N.E.A.Chessum, S.Ali, N.Y.Mok, B.Wilding, A.E.Pasqua, M.Rowlands, M.J.Tucker, L.E.Evans, C.S.Rye, L.O'fee, Y.V.Le Bihan, R.Burke, M.Carter, P.Workman, J.Blagg, N.Brown, R.L.M.Van Montfort, K.Jones, M.D.Cheeseman. Privileged Structures and Polypharmacology Within and Between Protein Families. Acs Med Chem Lett V. 9 1199 2018.
ISSN: ISSN 1948-5875
PubMed: 30613326
DOI: 10.1021/ACSMEDCHEMLETT.8B00364