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 / R_free (%)*	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

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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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