Magnesium in PDB 8dxj: Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent Site

Enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent Site

All present enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent 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 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent Site, PDB code: 8dxj 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)*	42.94 / 1.80
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	162.243, 72.809, 109.454, 90, 100.51, 90
*R / R_free (%)*	18.7 / 20.7

Other elements in 8dxj:

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent 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/Rilpivirine with Bound Fragment 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent Site (pdb code 8dxj). 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 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent Site, PDB code: 8dxj:

Magnesium binding site 1 out of 1 in 8dxj

Go back to

Magnesium Binding Sites List in 8dxj

Magnesium binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent 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 1-N- Methyl-4-(Trifluoromethyl)Benzene-1,2-Diamine at the Nnrti Adjacent Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg607 b:57.8 occ:1.00	O	A:HOH898	2.0	49.7	1.0
	O	A:HOH742	2.2	49.6	1.0
	OD2	A:ASP443	2.3	46.8	1.0
	O	A:HOH891	2.3	44.1	1.0
	O	A:HOH784	2.3	53.5	1.0
	OD1	A:ASP549	2.4	51.5	1.0
	CG	A:ASP443	3.1	36.3	1.0
	OD1	A:ASP443	3.2	44.1	1.0
	CG	A:ASP549	3.4	57.3	1.0
	OD2	A:ASP498	3.8	35.6	1.0
	CB	A:ASP549	3.8	47.8	1.0
	O	A:HOH757	3.9	48.3	1.0
	O	A:GLY444	4.3	37.6	1.0
	CA	A:ASP549	4.4	52.0	1.0
	O	A:HOH831	4.4	47.2	1.0
	CE1	A:HIS539	4.4	59.8	1.0
	OD2	A:ASP549	4.5	55.4	1.0
	CB	A:ASP443	4.5	30.3	1.0
	O	A:HOH978	4.5	56.8	1.0
	OD1	A:ASP498	4.6	35.7	1.0
	OG	A:SER553	4.6	57.1	1.0
	CG	A:ASP498	4.6	40.6	1.0
	NE2	A:HIS539	4.7	64.8	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 00:58:04 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW

	© Copyright 2008-2020 by atomistry.com
Home \| Site Map \| Copyright \| Contact us \| Privacy