Magnesium in PDB 4mk7: Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One)

Enzymatic activity of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One)

All present enzymatic activity of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One):
2.7.7.48;

Protein crystallography data

The structure of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One), PDB code: 4mk7 was solved by S.F.Harris, A.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	38.00 / 2.80
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	89.897, 112.418, 125.926, 90.00, 90.00, 90.00
*R / R_free (%)*	22 / 27.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One) (pdb code 4mk7). 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 Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One), PDB code: 4mk7:

Magnesium binding site 1 out of 1 in 4mk7

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Magnesium Binding Sites List in 4mk7

Magnesium binding site 1 out of 1 in the Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One)

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Hepatitis C Virus Polymerase NS5B Genotype 1B (Bk) in Complex with Inhibitor 2 (3-(3-Tert-Butyl-4-Methoxyphenyl)Pyridin-2(1H)-One) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg601 b:37.3 occ:1.00	O	A:THR221	2.4	49.0	1.0
	O	A:HOH748	2.7	39.8	1.0
	OD2	A:ASP318	3.1	61.6	1.0
	OD1	A:ASP220	3.5	61.4	1.0
	CG	A:ASP318	3.6	53.4	1.0
	C	A:THR221	3.6	49.1	1.0
	O	A:HOH708	3.7	40.4	1.0
	N	A:THR221	3.8	43.5	1.0
	CA	A:THR221	4.2	43.9	1.0
	OD1	A:ASP318	4.2	55.1	1.0
	CB	A:ASP318	4.2	33.7	1.0
	N	A:PHE224	4.2	35.1	1.0
	CB	A:PHE224	4.3	33.2	1.0
	CG	A:ASP220	4.5	60.4	1.0
	N	A:CYS223	4.6	45.5	1.0
	CB	A:THR221	4.6	48.9	1.0
	C	A:ASP220	4.6	46.5	1.0
	N	A:ARG222	4.7	46.2	1.0
	CA	A:PHE224	4.9	32.6	1.0
	CB	A:ASP220	4.9	45.3	1.0
	CA	A:ASP220	4.9	42.8	1.0

Reference:

R.C.Schoenfeld, D.L.Bourdet, K.A.Brameld, E.Chin, J.De Vicente, A.Fung, S.F.Harris, E.K.Lee, S.Le Pogam, V.Leveque, J.Li, A.S.Lui, I.Najera, S.Rajyaguru, M.Sangi, S.Steiner, F.X.Talamas, J.P.Taygerly, J.Zhao. Discovery of A Novel Series of Potent Non-Nucleoside Inhibitors of Hepatitis C Virus NS5B. J.Med.Chem. V. 56 8163 2013.
ISSN: ISSN 0022-2623
PubMed: 24069953
DOI: 10.1021/JM401266K

Page generated: Mon Aug 19 23:12:39 2024

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