Bromine in PDB 8d6d: Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39

All present enzymatic activity of Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39:
2.7.11.1;

The structure of Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39, PDB code: 8d6d was solved by V.P.T.Pau, D.Y.L.Mao, P.Mader, S.Orlicky, F.Sicheri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.33 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.46, 112.92, 72.66, 90, 110.34, 90
R / Rfree (%)	24.1 / 27.2

The binding sites of Bromine atom in the Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39 (pdb code 8d6d). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39, PDB code: 8d6d:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:126.8 occ:0.93 BR21 A:QGY405 0.0 126.8 0.9 C20 A:QGY405 1.9 97.7 0.9 C22 A:QGY405 2.8 91.9 0.9 C19 A:QGY405 2.9 87.0 0.9 N18 A:QGY405 3.1 85.5 0.9 O A:LEU116 3.6 85.8 1.0 NE2 A:GLN196 4.0 113.8 1.0 O A:HOH513 4.1 121.6 1.0 C23 A:QGY405 4.2 82.4 0.9 C A:LEU116 4.2 88.1 1.0 C25 A:QGY405 4.2 79.4 0.9 CB A:LEU116 4.3 97.7 1.0 OE1 A:GLN196 4.5 95.9 1.0 C17 A:QGY405 4.5 83.4 0.9 CD A:GLN196 4.5 90.6 1.0 C24 A:QGY405 4.7 81.9 0.9 CE2 A:PHE240 4.7 86.2 1.0 N15 A:QGY405 4.7 85.7 0.9 CA A:LEU116 4.8 85.1 1.0 N A:GLY117 4.9 92.5 1.0 CA A:GLY117 5.0 96.9 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human MYT1 Kinase Domain Bounded with Compound 39 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br404 b:189.2 occ:1.00 BR21 B:QGY404 0.0 189.2 1.0 C20 B:QGY404 1.9 111.9 1.0 C22 B:QGY404 2.8 105.3 1.0 C19 B:QGY404 2.9 95.7 1.0 N18 B:QGY404 3.2 77.9 1.0 O B:LEU116 3.3 93.0 1.0 NE2 B:GLN196 3.7 80.9 1.0 OE1 B:GLN196 4.1 83.7 1.0 C B:LEU116 4.1 106.9 1.0 C23 B:QGY404 4.2 87.7 1.0 CD B:GLN196 4.2 79.6 1.0 C25 B:QGY404 4.2 73.7 1.0 CB B:LEU116 4.3 100.9 1.0 CE2 B:PHE240 4.4 71.9 1.0 C17 B:QGY404 4.5 81.2 1.0 CA B:LEU116 4.7 107.9 1.0 C24 B:QGY404 4.7 82.7 1.0 N15 B:QGY404 4.8 66.5 1.0 N B:GLY117 5.0 111.5 1.0

J.Szychowski, R.Papp, E.Dietrich, B.Liu, F.Vallee, M.E.Leclaire, J.Fourtounis, G.Martino, A.L.Perryman, V.Pau, S.Y.Yin, P.Mader, A.Roulston, J.F.Truchon, C.G.Marshall, M.Diallo, N.M.Duffy, R.Stocco, C.Godbout, A.Bonneau-Fortin, R.Kryczka, V.Bhaskaran, D.Mao, S.Orlicky, P.Beaulieu, P.Turcotte, I.Kurinov, F.Sicheri, Y.Mamane, M.Gallant, W.C.Black. Discovery of An Orally Bioavailable and Selective PKMYT1 Inhibitor, Rp-6306. J.Med.Chem. V. 65 10251 2022.
ISSN: ISSN 0022-2623
PubMed: 35880755
DOI: 10.1021/ACS.JMEDCHEM.2C00552