Chlorine in PDB 6ten: Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).

All present enzymatic activity of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).:
2.1.1.43;

The structure of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11)., PDB code: 6ten 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)	45.75 / 2.21
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	158.475, 158.475, 74.799, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 20.1

The structure of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11). also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11). (pdb code 6ten). 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 11)., PDB code: 6ten:
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 11).


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 11). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.5 occ:1.00 CL1 A:N5K401 0.0 46.5 1.0 C20 A:N5K401 1.7 41.8 1.0 C21 A:N5K401 2.7 39.4 1.0 C19 A:N5K401 2.7 38.3 1.0 C12 A:N5K401 3.1 35.5 1.0 O27 A:N5K401 3.2 40.0 1.0 CB A:SER140 3.5 40.6 1.0 CG2 A:VAL144 3.6 35.4 1.0 CA A:SER140 3.7 41.5 1.0 C14 A:N5K401 3.7 35.1 1.0 C13 A:N5K401 3.8 33.7 1.0 O A:SER140 3.8 38.8 1.0 CD1 A:PHE131 3.9 46.5 1.0 OG A:SER140 3.9 44.7 1.0 N24 A:N5K401 4.0 42.3 1.0 C22 A:N5K401 4.0 43.0 1.0 F30 A:N5K401 4.0 39.9 1.0 CD2 A:LEU143 4.1 44.8 1.0 CE1 A:PHE131 4.1 46.1 1.0 C28 A:N5K401 4.2 37.0 1.0 CB A:LEU143 4.3 35.9 1.0 C A:SER140 4.3 41.8 1.0 CG A:LEU143 4.3 41.4 1.0 CZ A:PHE239 4.4 35.3 1.0 N26 A:N5K401 4.4 35.4 1.0 C23 A:N5K401 4.5 44.2 1.0 N A:VAL144 4.5 32.3 1.0 N A:SER140 4.8 46.8 1.0 CB A:VAL144 4.8 35.6 1.0 CG A:PHE131 4.9 46.4 1.0 C15 A:N5K401 4.9 35.9 1.0 CE2 A:PHE239 5.0 35.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).


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 11). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:54.8 occ:1.00 CL1 B:N5K401 0.0 54.8 1.0 C20 B:N5K401 1.8 51.7 1.0 C21 B:N5K401 2.7 49.6 1.0 C19 B:N5K401 2.8 52.0 1.0 C12 B:N5K401 3.2 51.9 1.0 O27 B:N5K401 3.2 52.5 1.0 CG2 B:VAL144 3.6 43.2 1.0 O B:SER140 3.7 47.5 1.0 C14 B:N5K401 3.8 52.4 1.0 CB B:SER140 3.8 50.4 1.0 C13 B:N5K401 3.8 50.8 1.0 CD1 B:PHE131 3.8 62.4 1.0 F30 B:N5K401 3.9 52.5 1.0 CA B:SER140 3.9 48.6 1.0 CD2 B:LEU143 4.0 54.8 1.0 CE1 B:PHE131 4.0 63.0 1.0 OG B:SER140 4.0 54.5 1.0 C22 B:N5K401 4.0 52.6 1.0 N24 B:N5K401 4.1 53.9 1.0 CB B:LEU143 4.1 41.7 1.0 C28 B:N5K401 4.2 53.7 1.0 CG B:LEU143 4.2 47.9 1.0 C B:SER140 4.3 48.0 1.0 N26 B:N5K401 4.4 53.1 1.0 N B:VAL144 4.4 39.7 1.0 CZ B:PHE239 4.4 48.2 1.0 C23 B:N5K401 4.6 53.9 1.0 CB B:VAL144 4.9 42.2 1.0 CG B:PHE131 4.9 64.0 1.0 C B:LEU143 4.9 43.9 1.0 C15 B:N5K401 4.9 53.4 1.0 CA B:VAL144 5.0 39.3 1.0 O B:THR139 5.0 62.8 1.0 F31 B:N5K401 5.0 53.8 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