Fluorine in PDB 7mm9: Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149, PDB code: 7mm9 was solved by J.Zephyr, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.69 / 2.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.6, 58.614, 59.958, 90, 90, 90
R / Rfree (%)	17.7 / 21

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149 (pdb code 7mm9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149, PDB code: 7mm9:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149


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 Hcv NS3/4A Protease in Complex with NR01-149 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:27.3 occ:1.00 F54 A:ZJJ1202 0.0 27.3 1.0 C52 A:ZJJ1202 1.4 25.9 1.0 F55 A:ZJJ1202 2.3 28.1 1.0 C53 A:ZJJ1202 2.4 25.4 1.0 C51 A:ZJJ1202 2.4 24.1 1.0 H532 A:ZJJ1202 2.4 30.5 1.0 H512 A:ZJJ1202 2.5 28.9 1.0 C17 A:ZJJ1202 3.0 23.4 1.0 HH21 A:ARG1123 3.0 45.1 1.0 H531 A:ZJJ1202 3.2 30.5 1.0 H171 A:ZJJ1202 3.2 28.1 1.0 H511 A:ZJJ1202 3.2 28.9 1.0 O A:HOH1329 3.5 22.6 1.0 NH2 A:ARG1123 3.6 37.6 1.0 HH22 A:ARG1123 3.7 45.1 1.0 O A:HOH1411 3.8 29.4 1.0 O15 A:ZJJ1202 4.2 21.4 1.0 HE A:ARG1123 4.6 37.2 1.0 CZ A:ARG1123 4.7 34.8 1.0 OD2 A:ASP1168 4.8 21.9 1.0 H333 A:ZJJ1202 4.8 26.4 1.0 HB2 A:ASP1168 4.9 25.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-149 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:28.1 occ:1.00 F55 A:ZJJ1202 0.0 28.1 1.0 C52 A:ZJJ1202 1.4 25.9 1.0 F54 A:ZJJ1202 2.3 27.3 1.0 C53 A:ZJJ1202 2.4 25.4 1.0 C51 A:ZJJ1202 2.4 24.1 1.0 H511 A:ZJJ1202 2.5 28.9 1.0 H531 A:ZJJ1202 2.5 30.5 1.0 HH21 A:ARG1123 2.5 45.1 1.0 HB2 A:ASP1168 2.6 25.5 1.0 HE A:ARG1123 3.0 37.2 1.0 NH2 A:ARG1123 3.0 37.6 1.0 H512 A:ZJJ1202 3.1 28.9 1.0 H532 A:ZJJ1202 3.1 30.5 1.0 C17 A:ZJJ1202 3.2 23.4 1.0 CB A:ASP1168 3.2 21.2 1.0 CG A:ASP1168 3.3 21.0 1.0 HB3 A:ASP1168 3.4 25.5 1.0 OD2 A:ASP1168 3.4 21.9 1.0 O A:HOH1329 3.5 22.6 1.0 NE A:ARG1123 3.5 31.0 1.0 HH22 A:ARG1123 3.5 45.1 1.0 CZ A:ARG1123 3.5 34.8 1.0 O A:HOH1411 3.7 29.4 1.0 O A:HOH1310 3.7 24.2 1.0 OD1 A:ASP1168 3.9 20.7 1.0 O15 A:ZJJ1202 3.9 21.4 1.0 H171 A:ZJJ1202 3.9 28.1 1.0 HG22 A:VAL1158 4.0 33.3 1.0 HB3 A:ALA1156 4.0 24.3 1.0 HG23 A:VAL1158 4.5 33.3 1.0 HG21 A:VAL1158 4.6 33.3 1.0 CG2 A:VAL1158 4.6 27.7 1.0 HD3 A:ARG1123 4.6 41.3 1.0 CA A:ASP1168 4.6 19.0 1.0 CD A:ARG1123 4.7 34.4 1.0 NH1 A:ARG1123 4.7 37.9 1.0 HA A:ASP1168 4.7 22.9 1.0 HB1 A:ALA1156 4.8 24.3 1.0 CB A:ALA1156 4.9 20.2 1.0

J.Zephyr, D.Nageswara Rao, S.V.Vo, M.Henes, K.Kosovrasti, A.N.Matthew, A.K.Hedger, J.Timm, E.T.Chan, A.Ali, N.Kurt Yilmaz, C.A.Schiffer. Deciphering the Molecular Mechanism of Hcv Protease Inhibitor Fluorination As A General Approach to Avoid Drug Resistance. J.Mol.Biol. V. 434 67503 2022.
ISSN: ESSN 1089-8638
PubMed: 35183560
DOI: 10.1016/J.JMB.2022.167503