Fluorine in PDB 7mmk: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR01- 149

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR01- 149, PDB code: 7mmk 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)	23.87 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.365, 58.604, 59.629, 90, 90, 90
R / Rfree (%)	16.2 / 20.8

The structure of Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 149 (pdb code 7mmk). 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 D168A Protease in Complex with NR01- 149, PDB code: 7mmk:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 149 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:31.5 occ:0.58 F54 A:ZJJ1202 0.0 31.5 0.6 C52 A:ZJJ1202 1.4 32.0 0.8 F55 A:ZJJ1202 2.3 34.8 0.9 C51 A:ZJJ1202 2.4 26.6 1.0 C53 A:ZJJ1202 2.4 26.5 1.0 H511 A:ZJJ1202 2.4 32.0 1.0 H531 A:ZJJ1202 2.4 31.8 1.0 H12 A:EDO1213 2.8 35.9 1.0 HB3 A:ALA1156 3.0 18.9 1.0 C17 A:ZJJ1202 3.0 24.5 1.0 H512 A:ZJJ1202 3.1 32.0 0.9 H532 A:ZJJ1202 3.1 31.8 1.0 O A:HOH1407 3.1 19.0 1.0 CB A:ALA1168 3.3 14.4 1.0 O15 A:ZJJ1202 3.4 19.1 0.8 HG22 A:VAL1158 3.6 33.0 1.0 O A:HOH1388 3.6 38.0 1.0 C1 A:EDO1213 3.8 29.9 1.0 H21 A:EDO1213 3.9 32.0 1.0 H171 A:ZJJ1202 3.9 29.5 0.9 CB A:ALA1156 3.9 15.8 1.0 HB2 A:ALA1156 4.1 18.9 1.0 HG23 A:VAL1158 4.1 33.0 1.0 H11 A:EDO1213 4.2 35.9 1.0 HB1 A:ALA1156 4.2 18.9 1.0 CG2 A:VAL1158 4.2 27.5 1.0 HG21 A:VAL1158 4.3 33.0 1.0 C2 A:EDO1213 4.4 26.7 1.0 C14 A:ZJJ1202 4.4 18.4 1.0 CA A:ALA1168 4.7 14.4 1.0 O1 A:EDO1213 4.8 45.2 1.0 H A:ALA1168 4.8 16.3 1.0 H331 A:ZJJ1202 4.8 24.1 1.0 O A:HOH1322 4.8 28.6 1.0 O16 A:ZJJ1202 4.9 15.6 0.8 O2 A:EDO1213 4.9 45.0 1.0 H333 A:ZJJ1202 4.9 24.1 0.8 N A:ALA1168 5.0 13.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Hcv NS3/4A D168A 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 D168A Protease in Complex with NR01- 149 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:34.8 occ:0.88 F55 A:ZJJ1202 0.0 34.8 0.9 C52 A:ZJJ1202 1.4 32.0 0.8 H12 A:EDO1213 2.3 35.9 1.0 F54 A:ZJJ1202 2.3 31.5 0.6 C53 A:ZJJ1202 2.4 26.5 1.0 C51 A:ZJJ1202 2.4 26.6 1.0 H532 A:ZJJ1202 2.4 31.8 1.0 H512 A:ZJJ1202 2.5 32.0 0.9 C17 A:ZJJ1202 3.1 24.5 1.0 H531 A:ZJJ1202 3.1 31.8 1.0 H511 A:ZJJ1202 3.1 32.0 1.0 C1 A:EDO1213 3.2 29.9 1.0 O A:HOH1407 3.4 19.0 1.0 H171 A:ZJJ1202 3.5 29.5 0.9 H11 A:EDO1213 3.6 35.9 1.0 O1 A:EDO1213 3.6 45.2 1.0 O A:HOH1322 3.7 28.6 1.0 HO1 A:EDO1213 3.8 54.3 1.0 O15 A:ZJJ1202 4.2 19.1 0.8 O A:HOH1388 4.2 38.0 1.0 C2 A:EDO1213 4.4 26.7 1.0 H21 A:EDO1213 4.5 32.0 1.0 H331 A:ZJJ1202 4.6 24.1 1.0 O2 A:EDO1213 4.8 45.0 1.0 HB3 A:ALA1156 4.9 18.9 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