Fluorine in PDB 7wcq: Crystal Structure of Hiv-1 Protease in Complex with Lactam Derivative 1

The structure of Crystal Structure of Hiv-1 Protease in Complex with Lactam Derivative 1, PDB code: 7wcq was solved by E.Kojima, A.Iimuro, M.Nakajima, H.Kinuta, N.Asada, Y.Sako, Z.Nakata, K.Uemura, S.Arita, S.Miki, C.Wakasa-Morimoto, Y.Tachibana, M.Fumoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.66 / 2.01
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.702, 62.702, 81.75, 90, 90, 120
R / Rfree (%)	21.8 / 26.4

The binding sites of Fluorine atom in the Crystal Structure of Hiv-1 Protease in Complex with Lactam Derivative 1 (pdb code 7wcq). 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 Crystal Structure of Hiv-1 Protease in Complex with Lactam Derivative 1, PDB code: 7wcq:

Fluorine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Protease in Complex with Lactam Derivative 1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Hiv-1 Protease in Complex with Lactam Derivative 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:35.5 occ:0.49 F18 A:8OC101 0.0 35.5 0.5 C17 A:8OC101 1.4 26.9 0.5 C19 A:8OC101 2.4 28.2 0.5 C16 A:8OC101 2.4 27.4 0.5 C20 A:8OC101 3.6 23.6 0.5 C15 A:8OC101 3.6 24.2 0.5 CG A:PRO81 3.6 31.1 1.0 C14 A:8OC101 4.1 23.1 0.5 CB A:PRO81 4.3 27.4 1.0 CG1 A:VAL82 4.7 26.8 1.0 NH2 A:ARG8 4.8 33.6 1.0 CD A:PRO81 5.0 29.5 1.0

E.Kojima, A.Iimuro, M.Nakajima, H.Kinuta, N.Asada, Y.Sako, Z.Nakata, K.Uemura, S.Arita, S.Miki, C.Wakasa-Morimoto, Y.Tachibana. Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-Peptidic Hiv-1 Protease Inhibitors Using the Ligand Binding Pocket As A Template. J.Med.Chem. V. 65 6157 2022.
ISSN: ISSN 0022-2623
PubMed: 35416651
DOI: 10.1021/ACS.JMEDCHEM.1C02217