Fluorine in PDB 7mml: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR01- 145

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR01- 145, PDB code: 7mml 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)	27.02 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.037, 58.592, 59.565, 90, 90, 90
R / Rfree (%)	16 / 19.4

The structure of Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 145 (pdb code 7mml). 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 D168A Protease in Complex with NR01- 145, PDB code: 7mml:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 145 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:29.4 occ:1.00 F52 A:ZKJ1201 0.0 29.4 1.0 C51 A:ZKJ1201 1.4 29.2 1.0 F54 A:ZKJ1201 2.2 22.6 1.0 F53 A:ZKJ1201 2.3 25.2 1.0 C17 A:ZKJ1201 2.4 18.2 1.0 H553 A:ZKJ1201 2.5 35.3 1.0 H171 A:ZKJ1201 2.6 21.8 1.0 C55 A:ZKJ1201 2.9 29.4 1.0 H551 A:ZKJ1201 3.2 35.3 1.0 O15 A:ZKJ1201 3.5 17.3 1.0 O A:HOH1364 3.6 20.3 1.0 H552 A:ZKJ1201 3.7 35.3 1.0 O A:HOH1443 3.9 31.9 1.0 C14 A:ZKJ1201 4.4 15.9 1.0 H332 A:ZKJ1201 4.4 21.6 1.0 O16 A:ZKJ1201 4.5 17.6 1.0 HB3 A:ALA1156 4.6 15.6 1.0 H331 A:ZKJ1201 4.6 21.6 1.0 O A:HOH1400 4.9 38.6 1.0 HB1 A:ALA1156 4.9 15.6 1.0 HG22 A:VAL1158 5.0 35.8 1.0 C33 A:ZKJ1201 5.0 18.0 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 145 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:25.2 occ:1.00 F53 A:ZKJ1201 0.0 25.2 1.0 C51 A:ZKJ1201 1.4 29.2 1.0 F54 A:ZKJ1201 2.2 22.6 1.0 F52 A:ZKJ1201 2.3 29.4 1.0 C17 A:ZKJ1201 2.3 18.2 1.0 H332 A:ZKJ1201 2.6 21.6 1.0 O15 A:ZKJ1201 2.6 17.3 1.0 H171 A:ZKJ1201 2.6 21.8 1.0 HB1 A:ALA1156 2.9 15.6 1.0 HB3 A:ALA1156 2.9 15.6 1.0 O16 A:ZKJ1201 2.9 17.6 1.0 C14 A:ZKJ1201 3.0 15.9 1.0 CB A:ALA1156 3.1 13.0 1.0 O A:HOH1364 3.2 20.3 1.0 HB2 A:ALA1156 3.2 15.6 1.0 C33 A:ZKJ1201 3.2 18.0 1.0 H331 A:ZKJ1201 3.3 21.6 1.0 H333 A:ZKJ1201 3.4 21.6 1.0 C55 A:ZKJ1201 3.7 29.4 1.0 O A:HOH1400 3.9 38.6 1.0 O A:HOH1443 3.9 31.9 1.0 H551 A:ZKJ1201 3.9 35.3 1.0 H553 A:ZKJ1201 4.0 35.3 1.0 N13 A:ZKJ1201 4.1 13.6 1.0 H552 A:ZKJ1201 4.4 35.3 1.0 H131 A:ZKJ1201 4.5 16.4 1.0 C26 A:ZKJ1201 4.6 16.7 1.0 O20 A:ZKJ1201 4.6 14.4 1.0 CA A:ALA1156 4.6 13.1 1.0 C10 A:ZKJ1201 4.9 12.3 1.0 CB A:ALA1168 4.9 12.9 1.0 H042 A:ZKJ1201 4.9 19.9 1.0 C11 A:ZKJ1201 4.9 12.4 1.0 HG3 A:ARG1155 5.0 19.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 145 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:22.6 occ:1.00 F54 A:ZKJ1201 0.0 22.6 1.0 C51 A:ZKJ1201 1.4 29.2 1.0 F52 A:ZKJ1201 2.2 29.4 1.0 F53 A:ZKJ1201 2.2 25.2 1.0 C17 A:ZKJ1201 2.3 18.2 1.0 H551 A:ZKJ1201 2.5 35.3 1.0 O15 A:ZKJ1201 2.6 17.3 1.0 C55 A:ZKJ1201 2.8 29.4 1.0 H553 A:ZKJ1201 3.1 35.3 1.0 HB3 A:ALA1156 3.2 15.6 1.0 H171 A:ZKJ1201 3.2 21.8 1.0 HG22 A:VAL1158 3.2 35.8 1.0 HB1 A:ALA1156 3.6 15.6 1.0 H552 A:ZKJ1201 3.7 35.3 1.0 O A:HOH1364 3.7 20.3 1.0 C14 A:ZKJ1201 3.7 15.9 1.0 CB A:ALA1156 3.8 13.0 1.0 CB A:ALA1168 4.0 12.9 1.0 CG2 A:VAL1158 4.0 29.8 1.0 HG23 A:VAL1158 4.0 35.8 1.0 HG21 A:VAL1158 4.3 35.8 1.0 O16 A:ZKJ1201 4.3 17.6 1.0 HB2 A:ALA1156 4.3 15.6 1.0 H131 A:ZKJ1201 4.6 16.4 1.0 N13 A:ZKJ1201 4.6 13.6 1.0 H332 A:ZKJ1201 4.7 21.6 1.0 C A:ALA1156 4.9 13.9 1.0 O A:ALA1157 4.9 16.4 1.0 CA A:ALA1156 5.0 13.1 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