Iodine in PDB 7juy: Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib

Enzymatic activity of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib

All present enzymatic activity of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib:
2.7.11.1; 2.7.12.2;

Protein crystallography data

The structure of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib, PDB code: 7juy 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)*	49.65 / 3.10
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	136.000, 136.000, 219.000, 90.00, 90.00, 120.00
*R / R_free (%)*	24.7 / 25.7

Other elements in 7juy:

The structure of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Magnesium	(Mg)	2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib (pdb code 7juy). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib, PDB code: 7juy:

Iodine binding site 1 out of 1 in 7juy

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Iodine Binding Sites List in 7juy

Iodine binding site 1 out of 1 in the Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib

Mono view

Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of KSR1:MEK1 in Complex with Amp-Pnp, and Allosteric Mek Inhibitor Cobimetinib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:I402 b:0.5 occ:1.00	I8	C:EUI402	0.0	0.5	1.0
	C2	C:EUI402	2.1	0.7	1.0
	C3	C:EUI402	3.0	0.3	1.0
	C1	C:EUI402	3.1	0.0	1.0
	CG2	C:VAL127	3.3	0.1	1.0
	CE2	C:PHE209	3.7	0.4	1.0
	O	C:VAL127	3.9	0.7	1.0
	CD1	C:LEU118	4.3	0.1	1.0
	C4	C:EUI402	4.4	0.8	1.0
	CZ	C:PHE209	4.4	0.0	1.0
	C6	C:EUI402	4.4	1.0	1.0
	CD2	C:PHE209	4.5	0.5	1.0
	CB	C:VAL127	4.6	0.3	1.0
	CB	C:PHE129	4.6	0.2	1.0
	CG2	C:ILE126	4.7	0.9	1.0
	C	C:VAL127	4.7	0.7	1.0
	O	C:LEU206	4.8	0.1	1.0
	CD2	C:LEU118	4.8	0.6	1.0
	N	C:VAL127	4.8	0.3	1.0
	N	C:ASP208	4.9	0.0	1.0
	CA	C:VAL127	4.9	0.0	1.0
	CA	C:CYS207	4.9	1.0	1.0
	C5	C:EUI402	5.0	0.6	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: Mon Aug 12 01:13:32 2024

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