Bromine in PDB 5o7i: ERK5 in Complex with A Pyrrole Inhibitor

All present enzymatic activity of ERK5 in Complex with A Pyrrole Inhibitor:
2.7.11.24;

The structure of ERK5 in Complex with A Pyrrole Inhibitor, PDB code: 5o7i was solved by J.A.Tucker, A.Heptinstall, S.Myers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.65 / 2.38
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.910, 93.910, 113.748, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22

The structure of ERK5 in Complex with A Pyrrole Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Bromine atom in the ERK5 in Complex with A Pyrrole Inhibitor (pdb code 5o7i). 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 ERK5 in Complex with A Pyrrole Inhibitor, PDB code: 5o7i:

Bromine binding site 1 out of 1 in the ERK5 in Complex with A Pyrrole Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of ERK5 in Complex with A Pyrrole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:67.2 occ:0.33 BR A:9N8501 0.0 67.2 0.3 C A:9N8501 1.9 64.0 1.0 C1 A:9N8501 2.8 62.8 1.0 H A:9N8501 2.9 62.8 1.0 C5 A:9N8501 2.9 63.0 1.0 C6 A:9N8501 3.2 60.4 1.0 O1 A:9N8501 3.2 62.4 1.0 CD1 A:LEU189 3.6 48.9 1.0 CA A:GLY199 3.6 39.3 1.0 N A:ASP200 3.6 43.7 1.0 CG A:LEU189 3.7 47.5 1.0 CD2 A:LEU189 3.7 48.4 1.0 C A:GLY199 3.8 45.0 1.0 C2 A:9N8501 4.1 62.6 1.0 C4 A:9N8501 4.2 62.2 1.0 C7 A:9N8501 4.2 57.4 1.0 O A:HOH608 4.2 51.7 1.0 CB A:ASP200 4.3 47.6 1.0 O A:ASN187 4.4 40.7 1.0 N A:GLY199 4.4 39.8 1.0 CA A:ASP200 4.5 44.0 1.0 H10 A:9N8501 4.6 55.5 1.0 O A:GLY199 4.6 44.6 1.0 C3 A:9N8501 4.7 61.6 1.0 CA A:ASN187 4.7 41.9 1.0 OD1 A:ASN187 4.7 66.8 1.0 C16 A:9N8501 4.8 55.4 1.0 C A:ASN187 4.8 40.9 1.0 H1 A:9N8501 4.9 63.1 1.0

S.M.Myers, D.C.Miller, L.Molyneux, M.Arasta, R.H.Bawn, T.J.Blackburn, S.J.Cook, N.Edwards, J.A.Endicott, B.T.Golding, R.J.Griffin, T.Hammonds, I.R.Hardcastle, S.J.Harnor, A.B.Heptinstall, P.A.Lochhead, M.P.Martin, N.C.Martin, D.R.Newell, P.J.Owen, L.C.Pang, T.Reuillon, L.J.M.Rigoreau, H.D.Thomas, J.A.Tucker, L.Z.Wang, A.C.Wong, M.E.M.Noble, S.R.Wedge, C.Cano. Identification of A Novel Orally Bioavailable ERK5 Inhibitor with Selectivity Over P38 Alpha and BRD4. Eur.J.Med.Chem. V. 178 530 2019.
ISSN: ISSN 0223-5234
PubMed: 31212132
DOI: 10.1016/J.EJMECH.2019.05.057