Magnesium in PDB 3dy7: X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp

Enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp

All present enzymatic activity of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp:
2.7.12.2;

Protein crystallography data

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp, PDB code: 3dy7 was solved by J.F.Ohren, A.Pavlovsky, E.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	30.00 / 2.70
*Space group*	P 6₂
*Cell size a, b, c (Å), α, β, γ (°)*	81.754, 81.754, 128.893, 90.00, 90.00, 120.00
*R / R_free (%)*	24.7 / 26.9

Other elements in 3dy7:

The structure of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Iodine	(I)	1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp (pdb code 3dy7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp, PDB code: 3dy7:

Magnesium binding site 1 out of 1 in 3dy7

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Magnesium Binding Sites List in 3dy7

Magnesium binding site 1 out of 1 in the X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of the Human Mitogen-Activated Protein Kinase Kinase 1 (MEK1) in A Complex with Ligand and Mgatp within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg9001 b:54.6 occ:1.00	OD1	A:ASP208	1.8	56.1	1.0
	O2A	A:ATP9000	2.1	57.0	1.0
	O1B	A:ATP9000	2.2	56.4	1.0
	OD1	A:ASN195	2.3	56.8	1.0
	CG	A:ASP208	3.0	57.3	1.0
	CG	A:ASN195	3.3	54.7	1.0
	PA	A:ATP9000	3.4	56.3	1.0
	PB	A:ATP9000	3.5	55.4	1.0
	O5'	A:ATP9000	3.7	57.2	1.0
	OD2	A:ASP208	3.8	60.0	1.0
	CB	A:ASP208	3.8	56.6	1.0
	O3A	A:ATP9000	3.9	55.9	1.0
	ND2	A:ASN195	3.9	51.8	1.0
	O	A:SER194	4.0	55.5	1.0
	NZ	A:LYS97	4.1	67.7	1.0
	OG	A:SER194	4.4	54.9	1.0
	O2B	A:ATP9000	4.4	54.0	1.0
	CB	A:ASN195	4.4	54.4	1.0
	CA	A:ASN195	4.4	54.5	1.0
	O2	A:1CX9002	4.5	72.7	1.0
	C	A:SER194	4.6	55.1	1.0
	SG	A:CYS207	4.6	56.1	1.0
	O1A	A:ATP9000	4.7	57.1	1.0
	O3B	A:ATP9000	4.7	57.8	1.0
	N	A:ASN195	4.8	54.8	1.0
	C5'	A:ATP9000	4.9	57.8	1.0
	C15	A:1CX9002	4.9	75.7	1.0
	O1G	A:ATP9000	5.0	59.8	1.0

Reference:

H.Tecle, J.Shao, Y.Li, M.Kothe, S.Kazmirski, J.Penzotti, Y.H.Ding, J.Ohren, D.Moshinsky, R.Coli, N.Jhawar, E.Bora, S.Jacques-O'hagan, J.Wu. Beyond the Mek-Pocket: Can Current Mek Kinase Inhibitors Be Utilized to Synthesize Novel Type III Nckis? Does the Mek-Pocket Exist in Kinases Other Than Mek? Bioorg.Med.Chem.Lett. V. 19 226 2009.
ISSN: ISSN 0960-894X
PubMed: 19019675
DOI: 10.1016/J.BMCL.2008.10.108

Page generated: Wed Aug 14 12:44:56 2024

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