Chlorine in PDB 6te6: Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 3).

All present enzymatic activity of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 3).:
2.1.1.43;

The structure of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 3)., PDB code: 6te6 was solved by C.Scheufler, F.Stauffer, C.Be, H.Moebitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.77 / 1.98
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	158.540, 158.540, 74.230, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 20.1

The binding sites of Chlorine atom in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 3). (pdb code 6te6). 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 DOT1L in Complex with An Inhibitor (Compound 3)., PDB code: 6te6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 3).


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 DOT1L in Complex with An Inhibitor (Compound 3). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:33.6 occ:1.00 CL1 A:N4W401 0.0 33.6 1.0 C23 A:N4W401 1.8 32.3 1.0 C24 A:N4W401 2.7 28.7 1.0 C22 A:N4W401 2.8 30.2 1.0 CG A:TYR312 3.5 30.1 1.0 CB A:MET147 3.7 28.6 1.0 CD2 A:TYR312 3.7 30.9 1.0 CG A:MET147 3.7 30.7 1.0 CB A:TYR312 3.7 26.2 1.0 CE2 A:PHE239 3.9 29.4 1.0 CD1 A:TYR312 4.0 33.8 1.0 C19 A:N4W401 4.0 27.5 1.0 C21 A:N4W401 4.1 29.6 1.0 CE2 A:TYR312 4.3 31.7 1.0 CG A:LEU143 4.4 30.1 1.0 O A:LEU143 4.5 26.8 1.0 CE1 A:TYR312 4.5 32.6 1.0 C20 A:N4W401 4.6 26.5 1.0 CD2 A:PHE239 4.6 27.6 1.0 CZ A:PHE239 4.6 28.8 1.0 CZ A:TYR312 4.7 36.0 1.0 CD2 A:LEU143 4.7 29.3 1.0 CB A:VAL267 4.8 31.0 1.0 CG2 A:VAL267 4.8 31.4 1.0 C A:LEU143 4.9 27.6 1.0 CE A:MET147 5.0 32.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 3).


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 DOT1L in Complex with An Inhibitor (Compound 3). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:44.4 occ:1.00 CL1 B:N4W401 0.0 44.4 1.0 C23 B:N4W401 1.8 39.9 1.0 C24 B:N4W401 2.7 38.6 1.0 C22 B:N4W401 2.8 38.0 1.0 CG B:TYR312 3.5 42.2 1.0 CB B:MET147 3.6 37.6 1.0 CG B:MET147 3.6 40.7 1.0 CD2 B:TYR312 3.7 43.8 1.0 CB B:TYR312 3.7 40.5 1.0 CE2 B:PHE239 3.9 37.2 1.0 CD1 B:TYR312 4.0 44.4 1.0 C21 B:N4W401 4.1 39.5 1.0 C19 B:N4W401 4.1 36.7 1.0 CE2 B:TYR312 4.2 44.5 1.0 CG B:LEU143 4.4 35.9 1.0 O B:LEU143 4.5 34.0 1.0 CE1 B:TYR312 4.5 46.1 1.0 C20 B:N4W401 4.6 38.0 1.0 CD2 B:PHE239 4.6 35.4 1.0 CZ B:PHE239 4.6 35.0 1.0 CZ B:TYR312 4.6 48.7 1.0 CD2 B:LEU143 4.8 39.4 1.0 CB B:VAL267 4.8 44.0 1.0 CG2 B:VAL267 4.8 44.0 1.0 C B:LEU143 4.9 33.8 1.0 CE B:MET147 4.9 39.9 1.0 CA B:MET147 5.0 35.7 1.0

F.Stauffer, A.Weiss, C.Scheufler, H.Mobitz, C.Ragot, K.S.Beyer, K.Calkins, D.Guthy, M.Kiffe, B.Van Eerdenbrugh, R.Tiedt, C.Gaul. New Potent DOT1L Inhibitors Forin Vivoevaluation in Mouse. Acs Med.Chem.Lett. V. 10 1655 2019.
ISSN: ISSN 1948-5875
PubMed: 31857842
DOI: 10.1021/ACSMEDCHEMLETT.9B00452