Magnesium in PDB 6mep: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437, PDB code: 6mep was solved by C.Da, D.Zhang, M.A.Stashko, A.Cheng, D.Hunter, J.Norris-Drouin, L.Graves, M.Machius, M.J.Miley, D.Deryckere, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang, D.Kireev, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	37.07 / 2.89
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	51.366, 92.048, 69.690, 90.00, 101.67, 90.00
*R / R_free (%)*	20.5 / 26.8

Other elements in 6mep:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 (pdb code 6mep). 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 Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437, PDB code: 6mep:

Magnesium binding site 1 out of 1 in 6mep

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Magnesium Binding Sites List in 6mep

Magnesium binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Mg903 b:31.1 occ:1.00	OD1	B:ASN728	2.4	33.8	1.0
	OD2	B:ASP741	2.5	68.1	1.0
	CG	B:ASP741	3.1	53.4	1.0
	OD1	B:ASP741	3.3	32.7	1.0
	CG	B:ASN728	3.6	32.5	1.0
	H011	B:9VS904	3.8	58.9	1.0
	HD21	B:ASN728	4.1	51.2	1.0
	HA	B:ASN728	4.1	38.8	1.0
	HG3	B:ARG727	4.2	42.9	1.0
	CB	B:ASP741	4.3	40.5	1.0
	O01	B:9VS904	4.3	49.1	1.0
	ND2	B:ASN728	4.3	42.7	1.0
	HB2	B:ASP741	4.3	48.6	1.0
	HB3	B:ASP741	4.4	48.6	1.0
	H052	B:9VS904	4.5	55.5	1.0
	HE	B:ARG727	4.7	41.2	1.0
	CB	B:ASN728	4.7	25.4	1.0
	H331	B:9VS904	4.8	79.8	1.0
	CA	B:ASN728	4.8	32.4	1.0
	OD2	B:ASP723	4.9	64.7	1.0
	HB3	B:ASN728	5.0	30.5	1.0

Reference:

C.Da, D.Zhang, M.Stashko, E.Vasileiadi, R.E.Parker, K.A.Minson, M.G.Huey, J.M.Huelse, D.Hunter, T.S.K.Gilbert, J.Norris-Drouin, M.Miley, L.E.Herring, L.M.Graves, D.Deryckere, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang, D.Kireev. Data-Driven Construction of Antitumor Agents with Controlled Polypharmacology. J.Am.Chem.Soc. V. 141 15700 2019.
ISSN: ESSN 1520-5126
PubMed: 31497954
DOI: 10.1021/JACS.9B08660

Page generated: Tue Oct 1 11:36:31 2024

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