Magnesium in PDB 5tuq: Crystal Structure of A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase

Enzymatic activity of Crystal Structure of A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase

All present enzymatic activity of Crystal Structure of A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13; 3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase, PDB code: 5tuq was solved by K.A.Kirby, S.G.Sarafianos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.02 / 2.71
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	161.901, 72.355, 107.334, 90.00, 99.87, 90.00
*R / R_free (%)*	21.3 / 26.5

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase (pdb code 5tuq). 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 A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase, PDB code: 5tuq:

Magnesium binding site 1 out of 1 in 5tuq

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Magnesium Binding Sites List in 5tuq

Magnesium binding site 1 out of 1 in the Crystal Structure of A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase

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 A 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4- Dione Inhibitor in Complex with Hiv Reverse Transcriptase within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg602 b:0.5 occ:1.00	OD1	A:ASP549	2.3	0.5	1.0
	OD2	A:ASP443	2.8	0.4	1.0
	OD1	A:ASP443	2.9	0.2	1.0
	CG	A:ASP443	3.2	0.5	1.0
	OD2	A:ASP498	3.4	89.0	1.0
	CG	A:ASP549	3.5	0.3	1.0
	O	A:GLY444	3.9	81.1	1.0
	CB	A:ASP549	4.2	0.1	1.0
	CG	A:ASP498	4.2	67.3	1.0
	OD1	A:ASP498	4.3	86.7	1.0
	OD2	A:ASP549	4.4	0.5	1.0
	CE1	A:HIS539	4.6	0.9	1.0
	CB	A:ASP443	4.8	69.2	1.0
	CA	A:ASP549	4.8	0.1	1.0
	NE2	A:HIS539	4.9	0.4	1.0
	CB	A:ALA538	4.9	63.6	1.0

Reference:

J.Tang, K.A.Kirby, A.D.Huber, M.C.Casey, J.Ji, D.J.Wilson, S.G.Sarafianos, Z.Wang. 6-Cyclohexylmethyl-3-Hydroxypyrimidine-2,4-Dione As An Inhibitor Scaffold of Hiv Reverase Transcriptase: Impacts of the 3-Oh on Inhibiting Rnase H and Polymerase. Eur J Med Chem V. 128 168 2017.
ISSN: ISSN 1768-3254
PubMed: 28182989
DOI: 10.1016/J.EJMECH.2017.01.041

Page generated: Mon Sep 30 04:56:53 2024

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