Bromine in PDB 3sx0: Crystal Structure of DOT1L in Complex with A Brominated Sah Analog

All present enzymatic activity of Crystal Structure of DOT1L in Complex with A Brominated Sah Analog:
2.1.1.43;

The structure of Crystal Structure of DOT1L in Complex with A Brominated Sah Analog, PDB code: 3sx0 was solved by W.Yu, W.Tempel, D.Smil, M.Schapira, Y.Li, M.Vedadi, K.T.Nguyen, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, P.J.Brown, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.63 / 2.28
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	152.917, 152.917, 50.964, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 22.8

The binding sites of Bromine atom in the Crystal Structure of DOT1L in Complex with A Brominated Sah Analog (pdb code 3sx0). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of DOT1L in Complex with A Brominated Sah Analog, PDB code: 3sx0:

Bromine binding site 1 out of 1 in the Crystal Structure of DOT1L in Complex with A Brominated Sah Analog


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 DOT1L in Complex with A Brominated Sah Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Br421 b:53.2 occ:1.00 BR A:SX0421 0.0 53.2 1.0 C7 A:SX0421 1.9 46.2 1.0 C8 A:SX0421 2.9 41.3 1.0 C5 A:SX0421 3.0 43.3 1.0 UNK A:UNX439 3.3 30.0 1.0 N6 A:SX0421 3.4 43.6 1.0 C6 A:SX0421 3.6 44.6 1.0 CB A:PRO133 3.9 51.6 1.0 CG2 A:VAL249 4.0 44.2 1.0 N9 A:SX0421 4.0 41.0 1.0 CG1 A:VAL249 4.0 41.6 1.0 C4 A:SX0421 4.1 41.4 1.0 CZ A:PHE223 4.1 40.4 1.0 O A:PRO133 4.2 48.1 1.0 OE2 A:GLU134 4.3 65.0 1.0 NZ A:LYS187 4.3 61.3 1.0 CE A:LYS187 4.5 59.0 1.0 CB A:VAL249 4.6 45.9 1.0 C A:PRO133 4.6 50.7 1.0 CE1 A:PHE223 4.7 41.3 1.0 CD1 A:PHE245 4.7 43.0 1.0 CE1 A:PHE245 4.8 41.8 1.0 CE2 A:PHE223 4.8 40.2 1.0 CA A:PRO133 4.9 51.5 1.0 CG A:PHE245 4.9 42.2 1.0 N1 A:SX0421 4.9 43.0 1.0

W.Yu, D.Smil, F.Li, W.Tempel, O.Fedorov, K.T.Nguyen, Y.Bolshan, R.Al-Awar, S.Knapp, C.H.Arrowsmith, M.Vedadi, P.J.Brown, M.Schapira. Bromo-Deaza-Sah: A Potent and Selective DOT1L Inhibitor. Bioorg. Med. Chem. V. 21 1787 2013.
ISSN: ESSN 1464-3391
PubMed: 23433670
DOI: 10.1016/J.BMC.2013.01.049