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Chlorine in PDB 6g91: Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2

Enzymatic activity of Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2

All present enzymatic activity of Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2:
2.7.11.24;

Protein crystallography data

The structure of Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2, PDB code: 6g91 was solved by M.O'reilly, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.36 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.775, 70.721, 60.355, 90.00, 109.34, 90.00
R / Rfree (%) 16.6 / 22

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2 (pdb code 6g91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2, PDB code: 6g91:

Chlorine binding site 1 out of 1 in 6g91

Go back to Chlorine Binding Sites List in 6g91
Chlorine binding site 1 out of 1 in the Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Discovery of A Highly Potent, Orally Bioavailable Inhibitor Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:29.5
occ:1.00
 CL1 A:EQW403 0.0 29.5 1.0
C2 A:EQW403 1.7 25.8 1.0
C3 A:EQW403 2.7 24.8 1.0
C14 A:EQW403 2.7 20.1 1.0
H15 A:EQW403 2.9 24.8 1.0
H26 A:EQW403 2.9 19.4 1.0
OE1 A:GLN105 3.1 22.4 1.0
O A:HOH573 3.3 40.5 1.0
O A:HOH851 3.7 46.3 1.0
CD A:GLN105 3.8 27.9 1.0
CB A:GLN105 3.8 18.7 1.0
O A:HOH705 3.8 36.5 1.0
CD1 A:LEU156 3.9 24.8 1.0
N13 A:EQW403 4.0 25.7 1.0
N4 A:EQW403 4.0 23.2 1.0
CB A:ALA52 4.1 25.8 1.0
O A:HOH957 4.3 32.1 1.0
CG A:GLN105 4.3 18.5 1.0
C5 A:EQW403 4.4 25.9 1.0
O A:ASP106 4.5 24.4 1.0
CG1 A:ILE84 4.5 16.8 1.0
NE2 A:GLN105 4.7 21.9 1.0
CD1 A:ILE84 4.9 22.1 1.0

Reference:

T.D.Heightman, V.Berdini, H.Braithwaite, I.M.Buck, M.Cassidy, J.Castro, A.Courtin, J.E.H.Day, C.East, L.Fazal, B.Graham, C.M.Griffiths-Jones, J.F.Lyons, V.Martins, S.Muench, J.M.Munck, D.Norton, M.O'reilly, N.Palmer, P.Pathuri, M.Reader, D.C.Rees, S.J.Rich, C.Richardson, H.Saini, N.T.Thompson, N.G.Wallis, H.Walton, N.E.Wilsher, A.J.Woolford, M.Cooke, D.Cousin, S.Onions, J.Shannon, J.Watts, C.W.Murray. Fragment-Based Discovery of A Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2. J. Med. Chem. V. 61 4978 2018.
ISSN: ISSN 1520-4804
PubMed: 29775310
DOI: 10.1021/ACS.JMEDCHEM.8B00421
Page generated: Sat Jul 27 23:52:27 2024

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