Magnesium in PDB 4ifv: Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening

Enzymatic activity of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening

All present enzymatic activity of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening:
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening, PDB code: 4ifv was solved by J.D.Bauman, D.Patel, M.Fromer, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	42.92 / 2.05
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	162.062, 72.818, 108.973, 90.00, 100.43, 90.00
*R / R_free (%)*	18.8 / 21.9

Other elements in 4ifv:

The structure of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening (pdb code 4ifv). 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 Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening, PDB code: 4ifv:

Magnesium binding site 1 out of 1 in 4ifv

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Magnesium Binding Sites List in 4ifv

Magnesium binding site 1 out of 1 in the Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg607 b:55.9 occ:1.00	O	A:HOH967	2.0	42.8	1.0
	O	A:HOH866	2.1	50.6	1.0
	OD1	A:ASP549	2.1	46.9	1.0
	O	A:HOH1031	2.1	35.6	1.0
	OD2	A:ASP443	2.2	43.2	1.0
	CG	A:ASP443	3.0	37.4	1.0
	CG	A:ASP549	3.1	47.8	1.0
	OD1	A:ASP443	3.2	38.6	1.0
	OD2	A:ASP498	3.3	36.1	1.0
	CB	A:ASP549	3.6	46.6	1.0
	OD2	A:ASP549	4.2	48.5	1.0
	CG	A:ASP498	4.2	33.4	1.0
	CA	A:ASP549	4.3	48.8	1.0
	O	A:HOH872	4.3	44.6	1.0
	OD1	A:ASP498	4.3	36.7	1.0
	CB	A:ASP443	4.4	31.7	1.0
	CE1	A:HIS539	4.5	65.0	1.0
	O	A:GLY444	4.6	34.0	1.0
	NE2	A:HIS539	4.7	64.2	1.0
	O	A:HOH973	4.7	52.1	1.0
	CB	A:ALA538	4.9	40.0	1.0

Reference:

J.D.Bauman, D.Patel, C.Dharia, M.W.Fromer, S.Ahmed, Y.Frenkel, R.S.Vijayan, J.T.Eck, W.C.Ho, K.Das, A.J.Shatkin, E.Arnold. Detecting Allosteric Sites of Hiv-1 Reverse Transcriptase By X-Ray Crystallographic Fragment Screening. J.Med.Chem. V. 56 2738 2013.
ISSN: ISSN 0022-2623
PubMed: 23342998
DOI: 10.1021/JM301271J

Page generated: Fri Aug 16 16:41:48 2024

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