Fluorine in PDB 6mcs: X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-003

The structure of X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-003, PDB code: 6mcs was solved by H.Bulut, H.Hayashi, S.I.Hattori, M.Aoki, D.Das, A.K.Ghosh, H.Mitsuya, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.92 / 1.52
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.512, 62.512, 82.946, 90.00, 90.00, 120.00
R / Rfree (%)	20.6 / 24.2

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-003 (pdb code 6mcs). 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 X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-003, PDB code: 6mcs:

Fluorine binding site 1 out of 1 in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-003


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-003 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:24.8 occ:0.58 FBU A:JDV101 0.0 24.8 0.6 CBK A:JDV101 1.5 26.1 0.6 HG2 A:PRO81 2.3 37.9 1.0 CBJ A:JDV101 2.5 29.4 0.6 CBL A:JDV101 2.5 24.2 0.6 HBJ A:JDV101 2.7 35.4 0.6 HG3 A:PRO81 2.7 37.9 1.0 HBL A:JDV101 2.7 29.1 0.6 CG A:PRO81 2.9 31.5 1.0 HB2 A:PRO81 3.1 32.6 1.0 HG23 A:VAL82 3.2 43.8 1.0 CB A:PRO81 3.5 27.1 1.0 HAE A:JDV101 3.6 36.4 0.6 CBI A:JDV101 3.8 76.8 0.6 CBM A:JDV101 3.8 21.5 0.6 HB3 A:PRO81 3.9 32.6 1.0 HG21 A:VAL82 4.0 43.8 1.0 CG2 A:VAL82 4.0 36.4 1.0 CD A:PRO81 4.2 23.3 1.0 CBH A:JDV101 4.3 31.7 0.6 HD2 A:PRO81 4.4 28.0 1.0 HB A:VAL82 4.4 32.2 1.0 HAD A:JDV101 4.6 33.4 0.6 HBI A:JDV101 4.6 92.2 0.6 HG22 A:VAL82 4.6 43.8 1.0 CAD A:JDV101 4.7 30.3 0.6 HBM A:JDV101 4.7 25.9 0.6 CA A:PRO81 4.7 25.8 1.0 HD3 A:PRO81 4.8 28.0 1.0 H A:VAL82 4.8 29.5 1.0 CB A:VAL82 4.8 26.8 1.0 HH12 A:ARG8 4.8 49.3 1.0 C A:PRO81 4.9 29.3 1.0 HAG A:JDV101 4.9 33.7 0.6 N A:VAL82 4.9 24.6 1.0 HH22 A:ARG8 4.9 82.0 1.0

S.I.Hattori, H.Hayashi, H.Bulut, K.V.Rao, P.R.Nyalapatla, K.Hasegawa, M.Aoki, A.K.Ghosh, H.Mitsuya. Halogen Bond Interactions of Novel Hiv-1 Protease Inhibitors (Pi) (Grl-001-15 and Grl-003-15) with the Flap of Protease Are Critical For Their Potent Activity Against Wild-Type Hiv-1 and Multi-Pi-Resistant Variants. Antimicrob.Agents Chemother. V. 63 2019.
ISSN: ESSN 1098-6596
PubMed: 30962341
DOI: 10.1128/AAC.02635-18