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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 6ten:

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

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11)., PDB code: 6ten:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6ten

Go back to Fluorine Binding Sites List in 6ten
Fluorine binding site 1 out of 4 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F401

b:39.9
occ:1.00
 F30 A:N5K401 0.0 39.9 1.0
C28 A:N5K401 1.3 37.0 1.0
F31 A:N5K401 2.2 36.8 1.0
O27 A:N5K401 2.3 40.0 1.0
O29 A:N5K401 2.3 37.1 1.0
C14 A:N5K401 3.1 35.1 1.0
C15 A:N5K401 3.2 35.9 1.0
CB A:MET147 3.4 33.8 1.0
CE2 A:PHE239 3.6 35.5 1.0
O A:LEU143 3.7 33.8 1.0
CG A:MET147 3.7 36.6 1.0
CA A:VAL144 3.8 32.3 1.0
C A:LEU143 3.8 36.4 1.0
CG A:LEU143 3.9 41.4 1.0
N A:VAL144 3.9 32.3 1.0
CL1 A:N5K401 4.0 46.5 1.0
CG2 A:VAL144 4.1 35.4 1.0
CZ A:PHE239 4.2 35.3 1.0
CE A:MET147 4.4 40.2 1.0
C13 A:N5K401 4.4 33.7 1.0
C16 A:N5K401 4.4 32.2 1.0
CD2 A:LEU143 4.5 44.8 1.0
CB A:LEU143 4.5 35.9 1.0
CB A:VAL144 4.5 35.6 1.0
CD1 A:LEU143 4.6 40.3 1.0
CD2 A:PHE239 4.6 32.2 1.0
CA A:MET147 4.8 32.0 1.0
CA A:LEU143 4.8 34.6 1.0
C A:VAL144 4.8 36.4 1.0
SD A:MET147 4.9 42.8 1.0
O A:VAL144 4.9 35.4 1.0

Fluorine binding site 2 out of 4 in 6ten

Go back to Fluorine Binding Sites List in 6ten
Fluorine binding site 2 out of 4 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
A:F401

b:36.8
occ:1.00
 F31 A:N5K401 0.0 36.8 1.0
C28 A:N5K401 1.3 37.0 1.0
F30 A:N5K401 2.2 39.9 1.0
O27 A:N5K401 2.2 40.0 1.0
O29 A:N5K401 2.3 37.1 1.0
C15 A:N5K401 3.1 35.9 1.0
C14 A:N5K401 3.2 35.1 1.0
CG A:TYR312 3.2 39.2 1.0
CG A:LEU143 3.2 41.4 1.0
CD1 A:TYR312 3.2 41.8 1.0
CD1 A:LEU143 3.5 40.3 1.0
CB A:TYR312 3.5 37.8 1.0
CD2 A:LEU143 3.6 44.8 1.0
CD2 A:TYR312 3.7 38.9 1.0
CE1 A:TYR312 3.8 43.3 1.0
CB A:MET147 4.1 33.8 1.0
O A:LEU143 4.2 33.8 1.0
CE2 A:TYR312 4.2 39.2 1.0
CZ A:TYR312 4.3 44.5 1.0
CG A:MET147 4.4 36.6 1.0
C13 A:N5K401 4.5 33.7 1.0
C16 A:N5K401 4.5 32.2 1.0
CB A:LEU143 4.5 35.9 1.0
C A:LEU143 4.5 36.4 1.0
CA A:TYR312 4.9 36.7 1.0

Fluorine binding site 3 out of 4 in 6ten

Go back to Fluorine Binding Sites List in 6ten
Fluorine binding site 3 out of 4 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:52.5
occ:1.00
 F30 B:N5K401 0.0 52.5 1.0
C28 B:N5K401 1.3 53.7 1.0
F31 B:N5K401 2.2 53.8 1.0
O27 B:N5K401 2.3 52.5 1.0
O29 B:N5K401 2.3 57.0 1.0
C14 B:N5K401 3.0 52.4 1.0
C15 B:N5K401 3.1 53.4 1.0
CE2 B:PHE239 3.4 48.5 1.0
CB B:MET147 3.4 45.6 1.0
CG B:MET147 3.7 50.0 1.0
O B:LEU143 3.8 43.3 1.0
CA B:VAL144 3.8 39.3 1.0
CL1 B:N5K401 3.9 54.8 1.0
N B:VAL144 3.9 39.7 1.0
C B:LEU143 3.9 43.9 1.0
CG B:LEU143 4.0 47.9 1.0
CZ B:PHE239 4.0 48.2 1.0
CG2 B:VAL144 4.0 43.2 1.0
C16 B:N5K401 4.3 47.8 1.0
C13 B:N5K401 4.3 50.8 1.0
CE B:MET147 4.3 49.3 1.0
CD2 B:PHE239 4.5 45.3 1.0
CB B:VAL144 4.5 42.2 1.0
CB B:LEU143 4.6 41.7 1.0
CD2 B:LEU143 4.6 54.8 1.0
CD1 B:LEU143 4.7 48.6 1.0
C B:VAL144 4.9 41.6 1.0
CA B:MET147 4.9 43.4 1.0
SD B:MET147 4.9 54.1 1.0
CA B:LEU143 4.9 40.9 1.0
C20 B:N5K401 4.9 51.7 1.0
O B:VAL144 5.0 42.5 1.0
C12 B:N5K401 5.0 51.9 1.0

Fluorine binding site 4 out of 4 in 6ten

Go back to Fluorine Binding Sites List in 6ten
Fluorine binding site 4 out of 4 in the Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11).


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of DOT1L in Complex with An Inhibitor (Compound 11). within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:53.8
occ:1.00
 F31 B:N5K401 0.0 53.8 1.0
C28 B:N5K401 1.4 53.7 1.0
F30 B:N5K401 2.2 52.5 1.0
O29 B:N5K401 2.3 57.0 1.0
O27 B:N5K401 2.3 52.5 1.0
C15 B:N5K401 3.2 53.4 1.0
C14 B:N5K401 3.2 52.4 1.0
CG B:TYR312 3.2 53.5 1.0
CG B:LEU143 3.3 47.9 1.0
CD1 B:TYR312 3.3 54.8 1.0
CD1 B:LEU143 3.5 48.6 1.0
CB B:TYR312 3.6 53.2 1.0
CD2 B:TYR312 3.7 53.5 1.0
CE1 B:TYR312 3.8 55.7 1.0
CD2 B:LEU143 3.8 54.8 1.0
CB B:MET147 3.9 45.6 1.0
O B:LEU143 4.0 43.3 1.0
CE2 B:TYR312 4.1 53.9 1.0
CZ B:TYR312 4.2 61.6 1.0
CG B:MET147 4.2 50.0 1.0
C B:LEU143 4.4 43.9 1.0
CB B:LEU143 4.5 41.7 1.0
C16 B:N5K401 4.5 47.8 1.0
C13 B:N5K401 4.5 50.8 1.0
CA B:LEU143 5.0 40.9 1.0
CA B:MET147 5.0 43.4 1.0
CL1 B:N5K401 5.0 54.8 1.0

Reference:

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
Page generated: Fri Aug 2 02:02:13 2024

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