Fluorine 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:

Magnesium

(Mg)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total only one binding site of Fluorine was determined in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 5- Fluoroquinazolin-4-Ol at W266 Site, PDB code: 8dxh:

Fluorine binding site 1 out of 1 in 8dxh

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Fluorine Binding Sites List in 8dxh

Fluorine 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 Fluorine with other atoms in the F 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:F601 b:52.0 occ:0.60	F01	A:JBQ601	0.0	52.0	0.6
	C02	A:JBQ601	1.4	47.0	0.6
	C03	A:JBQ601	2.3	44.1	0.6
	C12	A:JBQ601	2.4	45.6	0.6
	O11	A:JBQ601	2.7	50.1	0.6
	O	A:HOH872	2.8	48.0	1.0
	C10	A:JBQ601	2.9	46.3	0.6
	O	A:GLY262	3.4	36.6	1.0
	C04	A:JBQ601	3.6	46.0	0.6
	C06	A:JBQ601	3.6	44.5	0.6
	C	A:GLY262	3.8	39.7	1.0
	O	A:HOH948	3.8	49.6	1.0
	C05	A:JBQ601	4.1	44.9	0.6
	CA	A:GLY262	4.2	40.4	1.0
	CB	A:TRP266	4.2	32.6	1.0
	N09	A:JBQ601	4.3	44.7	0.6
	N	A:LYS263	4.4	36.6	1.0
	CG	A:TRP266	4.7	35.3	1.0
	CA	A:LYS263	4.8	36.6	1.0
	N07	A:JBQ601	4.8	43.0	0.6
	C08	A:JBQ601	4.9	40.9	0.6
	O	A:HOH1025	5.0	45.9	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 Aug 2 17:39:53 2024

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