Magnesium in PDB 8dxh: Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site

Enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site

All present enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site:
2.7.7.49; 2.7.7.7; 3.1.13.2; 3.1.26.13;

Protein crystallography data

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site, PDB code: 8dxh was solved by A.Chopra, F.X.Ruiz, J.D.Bauman, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	40.25 / 1.80
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	161.999, 72.76, 109.393, 90, 100.59, 90
*R / R_free (%)*	19 / 21.3

Other elements in 8dxh:

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site also contains other interesting chemical elements:

Fluorine

(F)

1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site (pdb code 8dxh). 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/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site, PDB code: 8dxh:

Magnesium binding site 1 out of 1 in 8dxh

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Magnesium Binding Sites List in 8dxh

Magnesium binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 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/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg609 b:50.9 occ:1.00	O	A:HOH812	2.3	46.6	1.0
	OD2	A:ASP443	2.3	38.6	1.0
	O	A:HOH704	2.3	47.0	1.0
	O	A:HOH992	2.3	45.6	1.0
	O	A:HOH859	2.4	44.1	1.0
	OD1	A:ASP549	2.4	45.4	1.0
	CG	A:ASP443	3.1	31.1	1.0
	OD1	A:ASP443	3.2	35.6	1.0
	OD2	A:ASP498	3.2	31.6	1.0
	CG	A:ASP549	3.4	44.2	1.0
	CB	A:ASP549	3.7	39.3	1.0
	CG	A:ASP498	4.1	31.6	1.0
	O	A:HOH772	4.1	36.5	1.0
	O	A:HOH766	4.1	40.1	1.0
	OD1	A:ASP498	4.2	30.2	1.0
	CE1	A:HIS539	4.4	50.1	1.0
	CA	A:ASP549	4.5	42.0	1.0
	OD2	A:ASP549	4.5	47.3	1.0
	O	A:GLY444	4.5	31.0	1.0
	CB	A:ASP443	4.6	27.2	1.0
	NE2	A:HIS539	4.6	50.9	1.0
	O	A:HOH1040	4.7	46.5	1.0
	CB	A:ALA538	4.8	31.0	1.0
	O	A:HOH781	4.9	37.2	1.0

Reference:

A.Chopra, J.D.Bauman, F.X.Ruiz, E.Arnold. Halo Library, A Tool For Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening. J.Med.Chem. V. 66 6013 2023.
ISSN: ISSN 0022-2623
PubMed: 37115705
DOI: 10.1021/ACS.JMEDCHEM.2C01681

Page generated: Fri Oct 4 00:57:51 2024

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