Fluorine in PDB 6mcr: X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001

The structure of X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001, PDB code: 6mcr 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)	54.37 / 1.48
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.784, 62.784, 82.129, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 18.9

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001 (pdb code 6mcr). 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-001, PDB code: 6mcr:

Fluorine binding site 1 out of 1 in the X-Ray Crystal Structure of Wild Type Hiv-1 Protease in Complex with Grl-001


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-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F104 b:29.1 occ:0.50 FBP A:JDY104 0.0 29.1 0.5 CBL A:JDY104 1.2 16.8 0.5 HG2 A:PRO81 2.1 41.9 1.0 CBK A:JDY104 2.2 16.2 0.5 CBM A:JDY104 2.3 16.3 0.5 HG3 A:PRO81 2.4 41.9 1.0 HBK A:JDY104 2.5 19.4 0.5 CG A:PRO81 2.5 34.9 1.0 HD2 A:PRO81 2.5 40.2 1.0 HBM A:JDY104 2.7 19.5 0.5 CD A:PRO81 3.0 33.5 1.0 HD3 A:PRO81 3.5 40.2 1.0 CBJ A:JDY104 3.5 18.1 0.5 CBH A:JDY104 3.6 16.2 0.5 CB A:PRO81 3.8 33.2 1.0 CBI A:JDY104 4.0 17.6 0.5 HB2 A:PRO81 4.0 39.8 1.0 N A:PRO81 4.2 30.4 1.0 HD11 A:ILE84 4.2 39.2 1.0 H A:VAL82 4.3 32.4 1.0 HBJ A:JDY104 4.3 21.7 0.5 HG1 A:THR80 4.3 30.3 1.0 HB3 A:PRO81 4.4 39.8 1.0 HG23 A:VAL82 4.4 38.7 1.0 OG1 A:THR80 4.5 25.2 1.0 HB A:VAL82 4.6 33.1 1.0 CA A:PRO81 4.6 30.8 1.0 O A:HOH201 4.6 18.5 0.5 HAO A:JDY104 4.7 21.7 0.5 CAW A:JDY104 4.7 13.2 0.5 H12 A:EDO101 4.8 75.3 1.0 N A:VAL82 4.8 27.0 1.0 HA A:THR80 4.9 34.4 1.0 HAX A:JDY104 4.9 15.8 0.5 OAU A:JDY104 4.9 17.8 0.5

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