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Chlorine in PDB 6g97: 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: 6g97 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) 45.33 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.023, 70.399, 61.624, 90.00, 112.39, 90.00
R / Rfree (%) 16 / 22.3

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 6g97). 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: 6g97:

Chlorine binding site 1 out of 1 in 6g97

Go back to Chlorine Binding Sites List in 6g97
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:Cl407

b:27.3
occ:1.00
 CL1 A:EQZ407 0.0 27.3 1.0
C27 A:EQZ407 1.7 28.7 1.0
H40 A:EQZ407 2.3 19.9 1.0
C26 A:EQZ407 2.7 23.5 1.0
C15 A:EQZ407 2.8 24.8 1.0
H51 A:EQZ407 2.8 23.6 1.0
OE1 A:GLN105 3.0 23.1 1.0
C11 A:EQZ407 3.1 19.3 1.0
C10 A:EQZ407 3.3 23.9 1.0
O A:HOH573 3.8 23.7 1.0
CD A:GLN105 3.9 28.2 1.0
CB A:ALA52 3.9 25.9 1.0
N25 A:EQZ407 3.9 24.6 1.0
N16 A:EQZ407 4.0 21.5 1.0
CB A:GLN105 4.0 21.6 1.0
CG1 A:ILE84 4.2 31.4 1.0
CD1 A:LEU156 4.3 25.2 1.0
C12 A:EQZ407 4.3 23.2 1.0
C17 A:EQZ407 4.4 23.4 1.0
CG A:GLN105 4.4 22.8 1.0
O A:ASP106 4.5 29.5 1.0
CD1 A:ILE84 4.5 45.3 1.0
C9 A:EQZ407 4.7 34.4 1.0
NE2 A:GLN105 4.7 28.3 1.0
CB A:CYS166 4.7 19.4 1.0
O14 A:EQZ407 4.9 32.0 1.0
CG1 A:VAL39 5.0 31.0 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 23:52:57 2024

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