Chlorine in PDB 6u9n: MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139)

All present enzymatic activity of MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139):
2.1.1.43;

The structure of MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139), PDB code: 6u9n was solved by E.M.Petrunak, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.60 / 1.95
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	54.629, 54.629, 105.832, 90.00, 90.00, 120.00
R / Rfree (%)	22.7 / 24.8

The structure of MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139) also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Chlorine atom in the MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139) (pdb code 6u9n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139), PDB code: 6u9n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4001 b:50.1 occ:1.00 CL A:Q344001 0.0 50.1 1.0 C17 A:Q344001 1.8 45.8 1.0 C18 A:Q344001 2.7 44.7 1.0 C16 A:Q344001 2.7 42.4 1.0 H22 A:Q344001 2.9 44.7 0.0 H21 A:Q344001 2.9 42.5 0.0 NE2 A:HIS3839 3.9 28.8 1.0 CE1 A:HIS3839 4.0 27.9 1.0 C15 A:Q344001 4.0 41.3 1.0 C19 A:Q344001 4.0 42.1 1.0 O A:HOH4145 4.3 25.8 1.0 O A:HOH4182 4.3 33.5 1.0 O A:HOH4152 4.5 37.9 1.0 C14 A:Q344001 4.6 39.0 1.0 CA A:GLY3840 4.7 19.9 1.0 CD2 A:HIS3839 4.8 29.6 1.0 H20 A:Q344001 4.9 41.3 0.0 H23 A:Q344001 4.9 42.1 0.0 ND1 A:HIS3839 4.9 28.4 1.0

Chlorine binding site 2 out of 2 in the MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MLL1 Set N3861I/Q3867L Bound to Inhibitor 14 (Tc-5139) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4001 b:50.2 occ:1.00 CL B:Q344001 0.0 50.2 1.0 C17 B:Q344001 1.8 45.1 1.0 C16 B:Q344001 2.7 43.4 1.0 C18 B:Q344001 2.7 42.4 1.0 H21 B:Q344001 2.9 43.4 0.0 H22 B:Q344001 2.9 42.5 0.0 CE1 B:HIS3839 3.8 27.2 1.0 NE2 B:HIS3839 4.0 28.2 1.0 C15 B:Q344001 4.0 40.4 1.0 C19 B:Q344001 4.0 41.8 1.0 O B:HOH4194 4.2 31.6 1.0 O B:HOH4171 4.3 28.0 1.0 CA B:GLY3840 4.6 18.8 1.0 C14 B:Q344001 4.6 39.3 1.0 O B:HOH4149 4.6 43.1 1.0 ND1 B:HIS3839 4.7 27.8 1.0 CD2 B:HIS3839 4.9 28.7 1.0 H20 B:Q344001 4.9 40.4 0.0 N B:GLY3840 4.9 19.1 1.0 H23 B:Q344001 4.9 41.8 0.0

T.R.Chern, L.Liu, E.Petrunak, J.A.Stuckey, M.Wang, D.Bernard, H.Zhou, S.Lee, Y.Dou, S.Wang. Discovery of Potent Small-Molecule Inhibitors of Mll Methyltransferase. Acs Med.Chem.Lett. V. 11 1348 2020.
ISSN: ISSN 1948-5875
PubMed: 32551023
DOI: 10.1021/ACSMEDCHEMLETT.0C00229