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Fluorine in PDB 3vq9: Hiv-1 in Core Domain in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine

Protein crystallography data

The structure of Hiv-1 in Core Domain in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine, PDB code: 3vq9 was solved by J.Wielens, D.K.Chalmers, M.W.Parker, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.59 / 1.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 99.327, 72.909, 79.851, 90.00, 108.60, 90.00
R / Rfree (%) 19.6 / 23.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Hiv-1 in Core Domain in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine (pdb code 3vq9). 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 in Core Domain in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine, PDB code: 3vq9:

Fluorine binding site 1 out of 1 in 3vq9

Go back to Fluorine Binding Sites List in 3vq9
Fluorine binding site 1 out of 1 in the Hiv-1 in Core Domain in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-1 in Core Domain in Complex with 6-Fluoro-1,3-Benzothiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:51.1
occ:1.00
F10 A:FBB301 0.0 51.1 1.0
C5 A:FBB301 1.3 49.6 1.0
C6 A:FBB301 2.4 47.7 1.0
C4 A:FBB301 2.4 48.1 1.0
OE1 A:GLU92 3.3 42.0 1.0
C3 A:FBB301 3.6 48.5 1.0
O A:HOH436 3.6 45.6 1.0
C1 A:FBB301 3.6 48.0 1.0
CB A:GLU92 3.8 36.2 1.0
CD A:GLU92 4.1 38.0 1.0
C2 A:FBB301 4.1 48.5 1.0
CG A:GLU92 4.6 36.5 1.0
CG2 A:VAL72 4.7 28.4 1.0
NE2 A:HIS67 4.9 32.5 1.0
N A:GLU92 4.9 35.3 1.0
O A:HOH457 5.0 51.7 1.0

Reference:

J.Wielens, S.J.Headey, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J Biomol Screen V. 18 147 2013.
ISSN: ISSN 1087-0571
PubMed: 23139382
DOI: 10.1177/1087057112465979
Page generated: Sun Dec 13 11:57:09 2020

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