Chlorine in PDB 6tel: Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 10).

All present enzymatic activity of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 10).:
2.1.1.43;

The structure of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 10)., PDB code: 6tel 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)	42.63 / 2.19
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	159.160, 159.160, 74.140, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 21.2

The structure of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 10). also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Potassium	(K)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 10). (pdb code 6tel). 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 10)., PDB code: 6tel:
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 10).


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 10). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.8 occ:1.00 CL1 A:N4Z401 0.0 46.8 1.0 C20 A:N4Z401 1.7 42.4 1.0 C21 A:N4Z401 2.7 39.6 1.0 C19 A:N4Z401 2.8 40.3 1.0 C12 A:N4Z401 3.1 36.6 1.0 O27 A:N4Z401 3.2 38.2 1.0 CG2 A:VAL144 3.5 37.9 1.0 CA A:SER140 3.7 44.0 1.0 C14 A:N4Z401 3.7 35.2 1.0 O A:SER140 3.8 42.9 1.0 C13 A:N4Z401 3.8 35.4 1.0 CB A:SER140 3.8 43.9 1.0 CD1 A:PHE131 3.9 42.5 1.0 F30 A:N4Z401 3.9 35.2 1.0 OG A:SER140 4.0 46.6 1.0 N24 A:N4Z401 4.0 39.1 1.0 C22 A:N4Z401 4.0 41.3 1.0 CE1 A:PHE131 4.0 42.2 1.0 C28 A:N4Z401 4.2 35.4 1.0 C A:SER140 4.2 44.0 1.0 CD2 A:LEU143 4.3 42.7 1.0 CB A:LEU143 4.3 37.5 1.0 CZ A:PHE239 4.3 33.7 1.0 N26 A:N4Z401 4.4 39.7 1.0 N A:VAL144 4.4 35.5 1.0 CG A:LEU143 4.4 42.3 1.0 C23 A:N4Z401 4.5 40.5 1.0 CB A:VAL144 4.7 38.0 1.0 N A:SER140 4.9 48.0 1.0 C15 A:N4Z401 4.9 36.6 1.0 CA A:VAL144 4.9 34.5 1.0 C A:LEU143 5.0 38.7 1.0 CE2 A:PHE239 5.0 34.8 1.0 F31 A:N4Z401 5.0 35.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 10).


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 10). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:58.1 occ:1.00 CL1 B:N4Z401 0.0 58.1 1.0 C20 B:N4Z401 1.8 52.7 1.0 C21 B:N4Z401 2.7 50.5 1.0 C19 B:N4Z401 2.8 52.8 1.0 C12 B:N4Z401 3.2 51.5 1.0 O27 B:N4Z401 3.2 53.6 1.0 CG2 B:VAL144 3.6 43.6 1.0 CA B:SER140 3.7 49.4 1.0 O B:SER140 3.7 48.1 1.0 CB B:SER140 3.8 47.8 1.0 CD1 B:PHE131 3.8 56.0 1.0 C14 B:N4Z401 3.8 53.0 1.0 C13 B:N4Z401 3.9 51.1 1.0 CE1 B:PHE131 3.9 55.2 1.0 OG B:SER140 3.9 48.3 1.0 F30 B:N4Z401 4.0 48.0 1.0 N24 B:N4Z401 4.0 54.0 1.0 C22 B:N4Z401 4.0 52.1 1.0 CD2 B:LEU143 4.1 54.2 1.0 CB B:LEU143 4.2 43.7 1.0 C B:SER140 4.2 48.7 1.0 C28 B:N4Z401 4.2 50.9 1.0 CG B:LEU143 4.3 48.4 1.0 N26 B:N4Z401 4.4 52.6 1.0 N B:VAL144 4.4 40.1 1.0 CZ B:PHE239 4.5 47.0 1.0 C23 B:N4Z401 4.6 50.8 1.0 N B:SER140 4.8 53.1 1.0 CB B:VAL144 4.8 42.7 1.0 C B:LEU143 4.9 44.8 1.0 CG B:PHE131 5.0 57.4 1.0 CA B:VAL144 5.0 40.2 1.0 C15 B:N4Z401 5.0 53.5 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