Fluorine in PDB 7mm8: Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-08

All present enzymatic activity of Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-08:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-08, PDB code: 7mm8 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)	26.28 / 1.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.405, 59.245, 96.661, 90, 90, 90
R / Rfree (%)	18.6 / 20.4

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-08 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 NR02-08 (pdb code 7mm8). 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 NR02-08, PDB code: 7mm8:
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 NR02-08


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 NR02-08 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:21.0 occ:0.19 F55 A:ZJM1202 0.0 21.0 0.2 C51 A:ZJM1202 1.4 16.4 0.2 H542 A:ZJM1202 1.8 35.7 0.8 H501 A:ZJM1202 1.8 27.2 0.8 H511 A:ZJM1202 2.0 19.8 0.2 C50 A:ZJM1202 2.2 12.7 0.2 C50 A:ZJM1202 2.2 22.6 0.8 H501 A:ZJM1202 2.2 15.2 0.2 C54 A:ZJM1202 2.3 29.8 0.8 F55 A:ZJM1202 2.4 23.6 0.8 C52 A:ZJM1202 2.5 22.8 0.2 H521 A:ZJM1202 2.6 27.4 0.2 C51 A:ZJM1202 2.7 18.3 0.8 C54 A:ZJM1202 2.9 19.1 0.2 H521 A:ZJM1202 2.9 25.1 0.8 H542 A:ZJM1202 2.9 23.0 0.2 H541 A:ZJM1202 2.9 35.7 0.8 O A:HOH1342 3.0 31.1 1.0 C53 A:ZJM1202 3.1 19.9 0.2 C52 A:ZJM1202 3.1 20.9 0.8 O A:HOH1511 3.1 34.1 1.0 H532 A:ZJM1202 3.2 24.0 0.2 O A:HOH1374 3.2 23.4 1.0 C53 A:ZJM1202 3.3 27.8 0.8 H522 A:ZJM1202 3.3 27.4 0.2 H323 A:ZJM1202 3.4 22.8 0.2 O20 A:ZJM1202 3.4 16.5 0.2 O20 A:ZJM1202 3.5 16.2 0.8 H323 A:ZJM1202 3.6 20.5 0.8 H511 A:ZJM1202 3.6 22.0 0.8 H532 A:ZJM1202 3.7 33.4 0.8 O21 A:ZJM1202 3.7 17.6 0.8 H321 A:ZJM1202 3.8 22.8 0.2 O21 A:ZJM1202 3.8 17.4 0.2 H541 A:ZJM1202 3.8 23.0 0.2 H321 A:ZJM1202 3.9 20.5 0.8 C19 A:ZJM1202 4.0 16.8 0.8 O A:HOH1399 4.0 36.6 1.0 H531 A:ZJM1202 4.0 33.4 0.8 H531 A:ZJM1202 4.0 24.0 0.2 C19 A:ZJM1202 4.0 16.4 0.2 C32 A:ZJM1202 4.0 19.0 0.2 H522 A:ZJM1202 4.1 25.1 0.8 C32 A:ZJM1202 4.2 17.1 0.8 HB3 A:ALA1156 4.3 15.7 1.0 H11 A:EDO1205 4.3 32.0 1.0 H322 A:ZJM1202 4.5 22.8 0.2 HH21 A:ARG1123 4.6 25.0 1.0 H322 A:ZJM1202 4.6 20.5 0.8 HB1 A:ALA1156 4.6 15.7 1.0 OD2 A:ASP1168 4.7 17.7 1.0 HB2 A:ALA1156 4.7 15.7 1.0 CB A:ALA1156 4.8 13.1 1.0 O A:HOH1417 4.8 29.0 1.0 NH2 A:ARG1123 4.9 20.8 1.0 HH22 A:ARG1123 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-08


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 NR02-08 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:23.6 occ:0.82 F55 A:ZJM1202 0.0 23.6 0.8 C52 A:ZJM1202 0.6 22.8 0.2 H521 A:ZJM1202 0.7 27.4 0.2 H522 A:ZJM1202 1.1 27.4 0.2 C51 A:ZJM1202 1.4 18.3 0.8 C51 A:ZJM1202 1.7 16.4 0.2 H511 A:ZJM1202 2.0 22.0 0.8 H501 A:ZJM1202 2.0 27.2 0.8 H511 A:ZJM1202 2.0 19.8 0.2 C53 A:ZJM1202 2.2 19.9 0.2 C50 A:ZJM1202 2.2 22.6 0.8 F55 A:ZJM1202 2.4 21.0 0.2 C52 A:ZJM1202 2.5 20.9 0.8 H521 A:ZJM1202 2.5 25.1 0.8 H532 A:ZJM1202 2.6 24.0 0.2 H531 A:ZJM1202 2.7 24.0 0.2 C50 A:ZJM1202 2.7 12.7 0.2 HB2 A:ASP1168 2.9 15.9 1.0 C54 A:ZJM1202 2.9 19.1 0.2 HB3 A:ALA1156 3.0 15.7 1.0 H522 A:ZJM1202 3.0 25.1 0.8 CG A:ASP1168 3.2 15.5 1.0 OD2 A:ASP1168 3.2 17.7 1.0 HB3 A:ASP1168 3.2 15.9 1.0 O A:HOH1374 3.3 23.4 1.0 CB A:ASP1168 3.3 13.2 1.0 C54 A:ZJM1202 3.3 29.8 0.8 H542 A:ZJM1202 3.4 35.7 0.8 O20 A:ZJM1202 3.4 16.2 0.8 O20 A:ZJM1202 3.4 16.5 0.2 H542 A:ZJM1202 3.5 23.0 0.2 H501 A:ZJM1202 3.5 15.2 0.2 C53 A:ZJM1202 3.6 27.8 0.8 HH21 A:ARG1123 3.6 25.0 1.0 H541 A:ZJM1202 3.6 23.0 0.2 OD1 A:ASP1168 3.7 17.1 1.0 O A:HOH1399 3.8 36.6 1.0 HE A:ARG1123 3.8 21.0 1.0 NH2 A:ARG1123 3.9 20.8 1.0 CB A:ALA1156 3.9 13.1 1.0 HB1 A:ALA1156 4.1 15.7 1.0 H531 A:ZJM1202 4.1 33.4 0.8 HB2 A:ALA1156 4.1 15.7 1.0 NE A:ARG1123 4.1 17.5 1.0 CZ A:ARG1123 4.1 21.3 1.0 H541 A:ZJM1202 4.2 35.7 0.8 HH22 A:ARG1123 4.2 25.0 1.0 H532 A:ZJM1202 4.3 33.4 0.8 C19 A:ZJM1202 4.4 16.8 0.8 C19 A:ZJM1202 4.4 16.4 0.2 H323 A:ZJM1202 4.5 22.8 0.2 H323 A:ZJM1202 4.6 20.5 0.8 HG23 A:VAL1158 4.7 24.7 1.0 O21 A:ZJM1202 4.7 17.6 0.8 H321 A:ZJM1202 4.7 22.8 0.2 O A:HOH1511 4.7 34.1 1.0 O21 A:ZJM1202 4.7 17.4 0.2 HG21 A:VAL1158 4.7 24.7 1.0 CA A:ASP1168 4.8 11.7 1.0 H322 A:ZJM1202 4.8 22.8 0.2 H321 A:ZJM1202 4.9 20.5 0.8 C32 A:ZJM1202 4.9 19.0 0.2 HE A:ARG1155 5.0 14.2 1.0 H11 A:EDO1205 5.0 32.0 1.0 HD3 A:ARG1123 5.0 21.8 1.0 NH1 A:ARG1123 5.0 19.9 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