Magnesium in PDB 4ify: Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site

Enzymatic activity of Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site

All present enzymatic activity of Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site:
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site, PDB code: 4ify was solved by J.D.Bauman, D.Patel, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	31.31 / 2.10
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	161.946, 73.051, 108.755, 90.00, 100.47, 90.00
*R / R_free (%)*	18.6 / 21.3

Other elements in 4ify:

The structure of Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site (pdb code 4ify). 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 Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site, PDB code: 4ify:

Magnesium binding site 1 out of 1 in 4ify

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Magnesium Binding Sites List in 4ify

Magnesium binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Hiv-1 Reverse Transcriptase with Bound Fragment at the Knuckles Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg602 b:54.6 occ:1.00	O	A:HOH1080	1.9	32.4	1.0
	OD1	A:ASP549	2.2	51.2	1.0
	O	A:HOH949	2.3	48.0	1.0
	OD2	A:ASP443	2.4	38.2	1.0
	O	A:HOH943	2.6	47.2	1.0
	O	A:HOH1042	2.8	44.6	1.0
	CG	A:ASP443	3.1	34.4	1.0
	CG	A:ASP549	3.1	65.6	1.0
	OD2	A:ASP498	3.2	28.5	1.0
	OD1	A:ASP443	3.2	36.6	1.0
	CB	A:ASP549	3.5	65.1	1.0
	CG	A:ASP498	4.2	29.7	1.0
	CA	A:ASP549	4.2	65.5	1.0
	OD2	A:ASP549	4.3	65.6	1.0
	OD1	A:ASP498	4.4	35.1	1.0
	O	A:HOH883	4.5	34.0	1.0
	CE1	A:HIS539	4.5	79.7	1.0
	CB	A:ASP443	4.6	30.4	1.0
	O	A:HOH976	4.7	54.5	1.0
	O	A:GLY444	4.9	32.9	1.0
	CB	A:ALA538	4.9	41.0	1.0
	ND1	A:HIS539	5.0	78.4	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: Mon Aug 11 14:10:36 2025

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