Magnesium in PDB 4mha: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817:
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 UNC1817, PDB code: 4mha was solved by W.Zhang, A.Mciver, M.A.Stashko, D.Deryckere, B.R.Branchford, D.Hunter, D.B.Kireev, D.B.M.Miley, J.Norris-Drouin, W.M.Stewart, M.Lee, S.Sather, Y.Zhou, J.A.Dipaola, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.Frye, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	40.07 / 2.59
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	51.142, 91.460, 69.932, 90.00, 100.23, 90.00
*R / R_free (%)*	24.1 / 29.4

Other elements in 4mha:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1817 also contains other interesting chemical elements:

Chlorine

(Cl)

6 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 UNC1817 (pdb code 4mha). 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 UNC1817, PDB code: 4mha:

Magnesium binding site 1 out of 1 in 4mha

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Magnesium Binding Sites List in 4mha

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 UNC1817

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 UNC1817 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Mg904 b:34.2 occ:1.00	O	B:HOH1007	2.2	35.0	1.0
	OD1	B:ASN728	2.3	41.4	1.0
	H301	B:4MH905	3.2	98.9	1.0
	OD1	B:ASP741	3.3	63.6	1.0
	O30	B:4MH905	3.4	82.4	1.0
	CG	B:ASP741	3.4	73.5	1.0
	CG	B:ASN728	3.5	39.0	1.0
	HB2	B:ASP741	3.7	57.6	1.0
	OD2	B:ASP741	3.8	80.6	1.0
	HA	B:ASN728	3.8	40.0	1.0
	H312	B:4MH905	4.0	56.0	1.0
	HG3	B:ARG727	4.0	52.9	1.0
	CB	B:ASP741	4.0	48.0	1.0
	HB3	B:ASP741	4.2	57.6	1.0
	HD21	B:ASN728	4.2	49.9	1.0
	ND2	B:ASN728	4.3	41.6	1.0
	HE	B:ARG727	4.4	60.8	1.0
	CB	B:ASN728	4.5	31.2	1.0
	C29	B:4MH905	4.5	41.3	1.0
	CA	B:ASN728	4.5	33.3	1.0
	O	B:ARG727	4.5	41.8	1.0
	HD2	B:ARG727	4.5	44.7	1.0
	C31	B:4MH905	4.6	46.7	1.0
	HB3	B:ASN728	4.6	37.5	1.0
	H311	B:4MH905	4.6	56.0	1.0
	H291	B:4MH905	4.6	49.5	1.0
	HB2	B:ARG727	4.8	28.4	1.0
	C	B:ARG727	4.8	30.8	1.0
	CG	B:ARG727	4.8	44.1	1.0
	N	B:ASN728	4.8	23.6	1.0
	HA2	B:GLY596	5.0	63.7	1.0

Reference:

W.Zhang, A.L.Mciver, M.A.Stashko, D.Deryckere, B.R.Branchford, D.Hunter, D.Kireev, M.J.Miley, J.Norris-Drouin, W.M.Stewart, M.Lee, S.Sather, Y.Zhou, J.A.Di Paola, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Discovery of Mer Specific Tyrosine Kinase Inhibitors For the Treatment and Prevention of Thrombosis. J.Med.Chem. V. 56 9693 2013.
ISSN: ISSN 0022-2623
PubMed: 24219778
DOI: 10.1021/JM4013888

Page generated: Mon Dec 14 19:12:42 2020

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