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Bromine in PDB 8dx3: Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 3- Bromobenzylamine in the Thumb Subdomain

Enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 3- Bromobenzylamine in the Thumb Subdomain

All present enzymatic activity of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 3- Bromobenzylamine in the Thumb Subdomain:
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 3- Bromobenzylamine in the Thumb Subdomain, PDB code: 8dx3 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) 42.98 / 2.06
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.984, 72.994, 109.357, 90, 100.01, 90
R / Rfree (%) 19.6 / 22.8

Other elements in 8dx3:

The structure of Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 3- Bromobenzylamine in the Thumb Subdomain 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 3- Bromobenzylamine in the Thumb Subdomain (pdb code 8dx3). 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 3- Bromobenzylamine in the Thumb Subdomain, PDB code: 8dx3:

Bromine binding site 1 out of 1 in 8dx3

Go back to Bromine Binding Sites List in 8dx3
Bromine binding site 1 out of 1 in the Hiv-1 Reverse Transcriptase/Rilpivirine with Bound Fragment 3- Bromobenzylamine in the Thumb Subdomain


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 3- Bromobenzylamine in the Thumb Subdomain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br701

b:113.2
occ:1.00
BR A:4JH701 0.0 113.2 1.0
C5 A:4JH701 1.9 66.3 1.0
C6 A:4JH701 2.8 55.4 1.0
C4 A:4JH701 2.8 55.9 1.0
CB A:HIS315 3.5 36.4 1.0
CD2 A:HIS235 3.6 41.4 1.0
O A:TRP239 3.6 29.7 1.0
C A:TRP239 3.7 32.3 1.0
CB A:LYS238 3.8 35.0 1.0
NE2 A:HIS235 3.9 44.5 1.0
CG2 A:THR240 3.9 33.7 1.0
CB A:THR240 4.0 33.6 1.0
N A:TRP239 4.0 30.2 1.0
N A:THR240 4.1 30.3 1.0
C3 A:4JH701 4.1 53.9 1.0
C1 A:4JH701 4.1 55.9 1.0
CA A:TRP239 4.2 31.1 1.0
C A:LYS238 4.3 32.5 1.0
CG A:HIS235 4.4 41.0 1.0
CG A:HIS315 4.5 39.9 1.0
CD A:LYS238 4.5 43.2 1.0
CA A:HIS315 4.5 37.3 1.0
C2 A:4JH701 4.6 52.3 1.0
CA A:THR240 4.6 32.4 1.0
O A:LYS238 4.6 27.6 1.0
CA A:LYS238 4.7 34.0 1.0
CE1 A:HIS235 4.8 43.7 1.0
CG A:LYS238 4.8 44.5 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 05:05:40 2024

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