Zinc 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:

Bromine

(Br)

1 atom

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the Structure of SUMO1-ML786519 Adduct Bound to Sae, PDB code: 6xog:

Zinc 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 Zinc with other atoms in the Zn binding site number 1 of Structure of SUMO1-ML786519 Adduct Bound to Sae within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn700 b:41.0 occ:1.00 SG B:CYS161 2.2 37.1 1.0 SG B:CYS444 2.3 40.8 1.0 SG B:CYS441 2.4 42.8 1.0 SG B:CYS158 2.5 33.8 1.0 CB B:CYS441 3.1 42.2 1.0 CB B:CYS158 3.3 31.9 1.0 CB B:CYS444 3.4 33.9 1.0 CB B:CYS161 3.5 38.9 1.0 CA B:CYS161 3.5 45.5 1.0 N B:CYS161 3.6 40.1 1.0 N B:CYS158 3.7 34.5 1.0 N B:CYS444 3.8 42.4 1.0 CA B:CYS158 4.0 33.0 1.0 C B:GLU160 4.1 36.7 1.0 CA B:CYS444 4.1 39.3 1.0 C B:CYS158 4.5 33.0 1.0 CA B:CYS441 4.5 42.8 1.0 O B:GLU160 4.5 40.0 1.0 O B:CYS158 4.6 35.1 1.0 CB B:VAL443 4.8 36.7 1.0 N B:GLU160 4.8 34.6 1.0 C B:VAL443 4.9 36.0 1.0 C B:GLU157 4.9 38.2 1.0 CA B:GLU160 4.9 33.8 1.0 C B:CYS444 4.9 39.9 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