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

Enzymatic activity of ERK5 in Complex with A Pyrrole Inhibitor

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

Protein crystallography data

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

Other elements in 5o7i:

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

Bromine (Br) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the ERK5 in Complex with A Pyrrole Inhibitor (pdb code 5o7i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the ERK5 in Complex with A Pyrrole Inhibitor, PDB code: 5o7i:

Fluorine binding site 1 out of 1 in 5o7i

Go back to Fluorine Binding Sites List in 5o7i
Fluorine 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 Fluorine with other atoms in the F binding site number 1 of ERK5 in Complex with A Pyrrole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:62.6
occ:1.00
F A:9N8501 0.0 62.6 1.0
C4 A:9N8501 1.4 62.2 1.0
C3 A:9N8501 2.3 61.6 1.0
C5 A:9N8501 2.4 63.0 1.0
H2 A:9N8501 2.6 62.0 1.0
C6 A:9N8501 2.8 60.4 1.0
H10 A:9N8501 3.0 55.5 1.0
C7 A:9N8501 3.1 57.4 1.0
C16 A:9N8501 3.2 55.4 1.0
CG2 A:VAL69 3.6 67.7 1.0
CD A:LYS84 3.6 67.3 1.0
C2 A:9N8501 3.6 62.6 1.0
C A:9N8501 3.6 64.0 1.0
O1 A:9N8501 3.7 62.4 1.0
CD1 A:LEU137 4.0 55.1 1.0
C1 A:9N8501 4.1 62.8 1.0
NZ A:LYS84 4.2 90.2 1.0
C8 A:9N8501 4.2 54.6 1.0
CB A:LYS84 4.3 52.7 1.0
CE A:LYS84 4.3 79.2 1.0
C9 A:9N8501 4.4 55.0 1.0
CG1 A:VAL69 4.4 68.2 1.0
CG A:LYS84 4.4 55.0 1.0
H1 A:9N8501 4.5 63.1 1.0
CB A:VAL69 4.6 69.1 1.0
O A:HOH685 4.8 69.4 1.0
N A:9N8501 4.8 52.7 1.0
H3 A:9N8501 4.8 55.3 1.0
H5 A:9N8501 4.8 63.4 1.0
CD1 A:TYR66 4.9 0.2 1.0
CE1 A:TYR66 5.0 0.9 1.0

Reference:

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
Page generated: Thu Aug 1 12:15:26 2024

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