Bromine in PDB 8dxm: Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site

Enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site

All present enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles 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 4- Bromophenol at the Knuckles Site, PDB code: 8dxm 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)*	42.15 / 1.99
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	162.512, 72.969, 109.422, 90, 100.6, 90
*R / R_free (%)*	19.7 / 20.8

Other elements in 8dxm:

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site (pdb code 8dxm). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site, PDB code: 8dxm:

Bromine binding site 1 out of 1 in 8dxm

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Bromine Binding Sites List in 8dxm

Bromine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 4- Bromophenol at the Knuckles Site within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br601 b:91.8 occ:0.27	BR4	A:BML601	0.0	91.8	0.3
	C4	A:BML601	1.9	48.2	0.3
	O	A:PHE160	2.8	37.0	1.0
	C3	A:BML601	2.8	48.3	0.3
	C5	A:BML601	2.8	56.6	0.3
	CD1	A:PHE160	2.8	57.0	1.0
	N	A:MET164	3.0	36.0	1.0
	CE1	A:PHE160	3.1	56.9	1.0
	CB	A:SER163	3.2	37.6	1.0
	CG2	A:VAL118	3.4	46.5	1.0
	CA	A:MET164	3.6	40.7	1.0
	C	A:SER163	3.6	35.2	1.0
	CB	A:MET164	3.7	44.5	1.0
	C	A:PHE160	3.7	39.9	1.0
	CG	A:PHE160	3.9	52.8	1.0
	CA	A:PHE160	3.9	42.7	1.0
	CA	A:SER163	3.9	35.0	1.0
	SD	A:MET164	4.0	67.1	1.0
	C6	A:BML601	4.1	56.1	0.3
	C2	A:BML601	4.1	50.1	0.3
	CZ	A:PHE160	4.3	61.8	1.0
	OG	A:SER163	4.3	35.3	1.0
	CB	A:PHE160	4.4	40.5	1.0
	CG	A:MET164	4.4	50.7	1.0
	N	A:SER163	4.5	38.4	1.0
	O	A:SER163	4.5	36.1	1.0
	C1	A:BML601	4.6	53.9	0.3
	O	A:ILE159	4.7	36.4	1.0
	CB	A:VAL118	4.8	46.4	1.0
	CD2	A:PHE160	4.9	61.9	1.0
	N	A:GLN161	5.0	38.3	1.0
	CB	A:ALA114	5.0	65.7	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: Thu Jul 11 05:06:22 2024

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