Bromine in PDB 7jut: Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib

Enzymatic activity of Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib

All present enzymatic activity of Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib:
2.7.11.1; 2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib, PDB code: 7jut was solved by Z.M.Khan, A.C.Dar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	35.43 / 3.09
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	138.000, 138.000, 220.000, 90.00, 90.00, 120.00
*R / R_free (%)*	25.7 / 30

Other elements in 7jut:

The structure of Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Chlorine	(Cl)	1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib (pdb code 7jut). 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 Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib, PDB code: 7jut:

Bromine binding site 1 out of 1 in 7jut

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Bromine Binding Sites List in 7jut

Bromine binding site 1 out of 1 in the Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of KSR2:MEK1 in Complex with Anp-Pnp, and Allosteric Mek Inhibitor Selumetinib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:Br402 b:0.5 occ:1.00	BR1	C:3EW402	0.0	0.5	1.0
	C11	C:3EW402	1.9	0.8	1.0
	C10	C:3EW402	2.9	0.7	1.0
	C12	C:3EW402	2.9	0.7	1.0
	CG1	C:VAL127	3.3	0.0	1.0
	CE2	C:PHE209	3.4	0.9	1.0
	O	C:VAL127	3.6	0.6	1.0
	CZ	C:PHE209	3.8	0.3	1.0
	C9	C:3EW402	4.2	0.7	1.0
	C13	C:3EW402	4.2	0.6	1.0
	CD2	C:PHE209	4.4	0.0	1.0
	CD1	C:LEU118	4.4	0.7	1.0
	C	C:VAL127	4.5	0.3	1.0
	CD2	C:LEU118	4.6	0.2	1.0
	CB	C:VAL127	4.6	0.6	1.0
	C8	C:3EW402	4.7	0.2	1.0
	CE1	C:PHE209	4.9	0.4	1.0
	O	C:GLY128	4.9	0.9	1.0
	CA	C:CYS207	4.9	0.8	1.0
	CA	C:VAL127	4.9	0.5	1.0
	CG	C:LEU118	5.0	0.8	1.0

Reference:

Z.M.Khan, A.M.Real, W.M.Marsiglia, A.Chow, M.E.Duffy, J.R.Yerabolu, A.P.Scopton, A.C.Dar. Structural Basis For the Action of the Drug Trametinib at Ksr-Bound Mek. Nature 2020.
ISSN: ESSN 1476-4687
PubMed: 32927473
DOI: 10.1038/S41586-020-2760-4

Page generated: Thu Jul 11 03:59:55 2024

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