Bromine in PDB 6xog: Structure of SUMO1-ML786519 Adduct Bound to Sae

The structure of Structure of SUMO1-ML786519 Adduct Bound to Sae, PDB code: 6xog was solved by M.Sintchak, W.Lane, N.Bump, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.70 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.9, 72.422, 126.87, 90, 93.86, 90
R / Rfree (%)	20.6 / 24

The structure of Structure of SUMO1-ML786519 Adduct Bound to Sae also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Bromine atom in the Structure of SUMO1-ML786519 Adduct Bound to Sae (pdb code 6xog). 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 Structure of SUMO1-ML786519 Adduct Bound to Sae, PDB code: 6xog:

Bromine binding site 1 out of 1 in the Structure of SUMO1-ML786519 Adduct Bound to Sae


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of SUMO1-ML786519 Adduct Bound to Sae within 5.0Å range: probe atom residue distance (Å) B Occ C:Br201 b:210.7 occ:1.00 BR28 C:VAY201 0.0 210.7 1.0 C24 C:VAY201 1.9 124.5 1.0 N23 C:VAY201 2.8 97.7 1.0 C25 C:VAY201 2.9 119.9 1.0 CD1 B:LEU49 3.5 50.7 1.0 C22 C:VAY201 4.0 79.8 1.0 C26 C:VAY201 4.2 107.6 1.0 C27 C:VAY201 4.6 96.0 1.0 CG B:LEU49 4.7 46.8 1.0 CD2 B:LEU49 4.9 52.9 1.0

S.P.Langston, S.Grossman, D.England, R.Afroze, N.Bence, D.Bowman, N.Bump, R.Chau, B.C.Chuang, C.Claiborne, L.Cohen, K.Connolly, M.Duffey, N.Durvasula, S.Freeze, M.Gallery, K.Galvin, J.Gaulin, R.Gershman, P.Greenspan, J.Grieves, J.Guo, N.Gulavita, S.Hailu, X.He, K.Hoar, Y.Hu, Z.Hu, M.Ito, M.S.Kim, S.W.Lane, D.Lok, A.Lublinsky, W.Mallender, C.Mcintyre, J.Minissale, H.Mizutani, M.Mizutani, N.Molchinova, K.Ono, A.Patil, M.Qian, J.Riceberg, V.Shindi, M.D.Sintchak, K.Song, T.Soucy, Y.Wang, H.Xu, X.Yang, A.Zawadzka, J.Zhang, S.M.Pulukuri. Discovery of Tak-981, A First-in-Class Inhibitor of Sumo-Activating Enzyme For the Treatment of Cancer. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33631934
DOI: 10.1021/ACS.JMEDCHEM.0C01491