Chlorine in PDB 8f1g: Crystal Structure of Human WDR5 in Complex with Compound WM662

The structure of Crystal Structure of Human WDR5 in Complex with Compound WM662, PDB code: 8f1g was solved by H.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.12 / 2.14
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.966, 80.243, 64.183, 90, 103.7, 90
R / Rfree (%)	20.2 / 24.9

The binding sites of Chlorine atom in the Crystal Structure of Human WDR5 in Complex with Compound WM662 (pdb code 8f1g). 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 WDR5 in Complex with Compound WM662, PDB code: 8f1g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human WDR5 in Complex with Compound WM662


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 WDR5 in Complex with Compound WM662 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:61.7 occ:1.00 CL19 A:X8N401 0.0 61.7 1.0 C15 A:X8N401 1.7 55.3 1.0 C14 A:X8N401 2.7 51.6 1.0 C16 A:X8N401 2.7 52.4 1.0 CG A:GLN289 3.6 65.2 1.0 CE A:LYS250 3.7 38.3 1.0 NZ A:LYS250 3.7 44.2 1.0 CB A:GLN289 4.0 37.7 1.0 C17 A:X8N401 4.0 50.4 1.0 C13 A:X8N401 4.0 47.7 1.0 CA A:GLN289 4.3 36.5 1.0 C18 A:X8N401 4.5 49.3 1.0 CD A:GLN289 4.7 90.5 1.0 O A:GLN289 5.0 40.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human WDR5 in Complex with Compound WM662


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 WDR5 in Complex with Compound WM662 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:69.5 occ:1.00 CL19 B:X8N401 0.0 69.5 1.0 C15 B:X8N401 1.8 65.1 1.0 C14 B:X8N401 2.7 60.9 1.0 C16 B:X8N401 2.8 64.5 1.0 CE B:LYS250 3.7 46.5 1.0 NZ B:LYS250 3.7 54.4 1.0 CB B:GLN289 3.9 43.2 1.0 C13 B:X8N401 4.0 58.1 1.0 C17 B:X8N401 4.1 62.2 1.0 CA B:GLN289 4.2 41.5 1.0 OE1 B:GLN289 4.4 93.2 1.0 C18 B:X8N401 4.5 60.9 1.0 CD B:GLN289 4.7 96.2 1.0 CG B:GLN289 4.9 68.9 1.0 O B:GLN289 4.9 43.4 1.0

J.Ding, G.Li, H.Liu, L.Liu, Y.Lin, J.Gao, G.Zhou, L.Shen, M.Zhao, Y.Yu, W.Guo, U.Hommel, J.Ottl, J.Blank, N.Aubin, Y.Wei, H.He, D.R.Sage, P.W.Atadja, E.Li, R.K.Jain, J.A.Tallarico, S.M.Canham, Y.L.Chiang, H.Wang. Discovery of Potent Small-Molecule Inhibitors of WDR5-Myc Interaction. Acs Chem.Biol. 2023.
ISSN: ESSN 1554-8937
PubMed: 36594833
DOI: 10.1021/ACSCHEMBIO.2C00843