Fluorine in PDB 7mma: Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145, PDB code: 7mma 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)	27.04 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.083, 58.504, 59.688, 90, 90, 90
R / Rfree (%)	14.4 / 18.1

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145 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 NR01-145 (pdb code 7mma). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145, PDB code: 7mma:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145


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 NR01-145 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:19.4 occ:1.00 F52 A:ZKJ1202 0.0 19.4 1.0 C51 A:ZKJ1202 1.3 23.4 1.0 F53 A:ZKJ1202 2.2 20.3 1.0 F54 A:ZKJ1202 2.2 24.2 1.0 C17 A:ZKJ1202 2.3 16.9 1.0 H551 A:ZKJ1202 2.5 32.4 1.0 O15 A:ZKJ1202 2.6 13.0 1.0 C55 A:ZKJ1202 2.9 27.0 1.0 HB2 A:ASP1168 2.9 10.8 1.0 HG22 A:VAL1158 3.0 25.8 1.0 H171 A:ZKJ1202 3.1 20.2 1.0 HB1 A:ALA1156 3.2 12.3 1.0 HB3 A:ASP1168 3.2 10.8 1.0 H552 A:ZKJ1202 3.3 32.4 1.0 CB A:ASP1168 3.4 9.0 1.0 HB3 A:ALA1156 3.4 12.3 1.0 HH21 A:ARG1123 3.6 45.8 1.0 H553 A:ZKJ1202 3.7 32.4 1.0 NH2 A:ARG1123 3.7 38.2 1.0 C14 A:ZKJ1202 3.7 13.9 1.0 CB A:ALA1156 3.7 10.2 1.0 CG A:ASP1168 3.8 14.4 1.0 OD2 A:ASP1168 3.8 16.7 1.0 CG2 A:VAL1158 3.8 21.5 1.0 HH22 A:ARG1123 3.9 45.8 1.0 HG23 A:VAL1158 4.1 25.8 1.0 HG21 A:VAL1158 4.1 25.8 1.0 CZ A:ARG1123 4.1 36.0 1.0 HE A:ARG1123 4.2 31.1 1.0 O16 A:ZKJ1202 4.3 14.1 1.0 NE A:ARG1123 4.3 25.9 1.0 HB2 A:ALA1156 4.4 12.3 1.0 O A:HOH1387 4.4 19.5 1.0 H131 A:ZKJ1202 4.5 12.4 1.0 O A:HOH1451 4.5 31.8 1.0 N13 A:ZKJ1202 4.6 10.3 1.0 OD1 A:ASP1168 4.6 14.3 1.0 O A:ALA1157 4.7 13.3 1.0 C A:ALA1156 4.7 9.9 1.0 HA A:VAL1158 4.7 19.5 1.0 CA A:ASP1168 4.8 10.1 1.0 C A:ALA1157 4.8 12.2 1.0 CA A:ALA1156 4.8 8.8 1.0 H331 A:ZKJ1202 4.8 19.6 1.0 O A:ALA1156 4.8 8.9 1.0 NH1 A:ARG1123 4.8 40.4 1.0 O A:HOH1507 4.9 26.6 1.0 H A:ASP1168 4.9 10.0 1.0 HG13 A:VAL1158 4.9 25.9 1.0 N A:ALA1157 5.0 11.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145


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 NR01-145 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:20.3 occ:1.00 F53 A:ZKJ1202 0.0 20.3 1.0 C51 A:ZKJ1202 1.4 23.4 1.0 F52 A:ZKJ1202 2.2 19.4 1.0 F54 A:ZKJ1202 2.3 24.2 1.0 C17 A:ZKJ1202 2.3 16.9 1.0 H551 A:ZKJ1202 2.4 32.4 1.0 H171 A:ZKJ1202 2.6 20.2 1.0 C55 A:ZKJ1202 2.7 27.0 1.0 HH21 A:ARG1123 2.9 45.8 1.0 H553 A:ZKJ1202 3.0 32.4 1.0 O A:HOH1509 3.1 35.3 1.0 O A:HOH1507 3.2 26.6 1.0 O A:HOH1451 3.3 31.8 1.0 NH2 A:ARG1123 3.3 38.2 1.0 HH22 A:ARG1123 3.3 45.8 1.0 O15 A:ZKJ1202 3.5 13.0 1.0 O A:HOH1387 3.5 19.5 1.0 H552 A:ZKJ1202 3.6 32.4 1.0 HB2 A:ASP1168 4.3 10.8 1.0 CZ A:ARG1123 4.3 36.0 1.0 C14 A:ZKJ1202 4.4 13.9 1.0 OD2 A:ASP1168 4.4 16.7 1.0 HE A:ARG1123 4.5 31.1 1.0 H331 A:ZKJ1202 4.5 19.6 1.0 O16 A:ZKJ1202 4.5 14.1 1.0 CG A:ASP1168 4.6 14.4 1.0 O A:HOH1338 4.6 30.3 1.0 HB3 A:ALA1156 4.7 12.3 1.0 HG22 A:VAL1158 4.7 25.8 1.0 HB1 A:ALA1156 4.8 12.3 1.0 NE A:ARG1123 4.8 25.9 1.0 CB A:ASP1168 4.8 9.0 1.0 HB3 A:ASP1168 4.9 10.8 1.0 H333 A:ZKJ1202 4.9 19.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Hcv NS3/4A Protease in Complex with NR01-145 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:24.2 occ:1.00 F54 A:ZKJ1202 0.0 24.2 1.0 C51 A:ZKJ1202 1.4 23.4 1.0 F52 A:ZKJ1202 2.2 19.4 1.0 C17 A:ZKJ1202 2.3 16.9 1.0 F53 A:ZKJ1202 2.3 20.3 1.0 H171 A:ZKJ1202 2.4 20.2 1.0 H331 A:ZKJ1202 2.7 19.6 1.0 O15 A:ZKJ1202 2.7 13.0 1.0 HB1 A:ALA1156 2.9 12.3 1.0 HB3 A:ALA1156 2.9 12.3 1.0 O16 A:ZKJ1202 3.1 14.1 1.0 C14 A:ZKJ1202 3.1 13.9 1.0 CB A:ALA1156 3.2 10.2 1.0 O A:HOH1507 3.2 26.6 1.0 HB2 A:ALA1156 3.3 12.3 1.0 C33 A:ZKJ1202 3.3 16.3 1.0 H332 A:ZKJ1202 3.3 19.6 1.0 H333 A:ZKJ1202 3.4 19.6 1.0 O A:HOH1387 3.4 19.5 1.0 OD2 A:ASP1168 3.5 16.7 1.0 O A:HOH1338 3.6 30.3 1.0 C55 A:ZKJ1202 3.6 27.0 1.0 H551 A:ZKJ1202 3.7 32.4 1.0 HB3 A:ASP1168 4.0 10.8 1.0 H553 A:ZKJ1202 4.2 32.4 1.0 CG A:ASP1168 4.2 14.4 1.0 H552 A:ZKJ1202 4.2 32.4 1.0 N13 A:ZKJ1202 4.2 10.3 1.0 HB2 A:ASP1168 4.3 10.8 1.0 CB A:ASP1168 4.4 9.0 1.0 H131 A:ZKJ1202 4.6 12.4 1.0 CA A:ALA1156 4.6 8.8 1.0 C26 A:ZKJ1202 4.7 12.7 1.0 HG2 A:ARG1155 4.7 9.2 1.0 O A:HOH1509 4.7 35.3 1.0 O A:HOH1451 4.8 31.8 1.0 O20 A:ZKJ1202 4.8 10.2 1.0 HH21 A:ARG1123 4.8 45.8 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