Fluorine in PDB 7mm7: Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-23

All present enzymatic activity of Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-23:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-23, PDB code: 7mm7 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)	23.71 / 1.86
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.656, 58.66, 59.66, 90, 90, 90
R / Rfree (%)	15.4 / 18.1

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-23 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 NR02-23 (pdb code 7mm7). 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 NR02-23, PDB code: 7mm7:
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 NR02-23


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 NR02-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:22.4 occ:1.00 F51 A:ZJV1201 0.0 22.4 1.0 C50 A:ZJV1201 1.4 20.0 1.0 F52 A:ZJV1201 2.2 18.1 1.0 F53 A:ZJV1201 2.2 24.2 1.0 C48 A:ZJV1201 2.4 14.3 1.0 H481 A:ZJV1201 2.6 17.2 1.0 O42 A:ZJV1201 2.7 11.0 1.0 C41 A:ZJV1201 3.2 11.8 1.0 O43 A:ZJV1201 3.4 11.9 1.0 C49 A:ZJV1201 3.7 16.3 1.0 H491 A:ZJV1201 3.9 19.6 1.0 H493 A:ZJV1201 4.1 19.6 1.0 N40 A:ZJV1201 4.1 9.4 1.0 H401 A:ZJV1201 4.3 11.3 1.0 H492 A:ZJV1201 4.4 19.6 1.0 O A:HOH1406 4.6 21.9 1.0 HG22 A:VAL1158 4.9 20.3 1.0 O A:HOH1469 4.9 25.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-23


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 NR02-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:18.1 occ:1.00 F52 A:ZJV1201 0.0 18.1 1.0 C50 A:ZJV1201 1.3 20.0 1.0 F53 A:ZJV1201 2.2 24.2 1.0 F51 A:ZJV1201 2.2 22.4 1.0 C48 A:ZJV1201 2.4 14.3 1.0 H491 A:ZJV1201 2.6 19.6 1.0 O42 A:ZJV1201 2.7 11.0 1.0 HG22 A:VAL1158 2.9 20.3 1.0 C49 A:ZJV1201 2.9 16.3 1.0 H481 A:ZJV1201 3.2 17.2 1.0 H493 A:ZJV1201 3.4 19.6 1.0 H492 A:ZJV1201 3.7 19.6 1.0 HG13 A:VAL1158 3.8 22.9 1.0 CG2 A:VAL1158 3.9 16.9 1.0 C41 A:ZJV1201 3.9 11.8 1.0 HH22 A:ARG1123 3.9 36.6 1.0 HA A:VAL1158 4.1 14.2 1.0 O A:HOH1406 4.1 21.9 1.0 HG21 A:VAL1158 4.1 20.3 1.0 NH2 A:ARG1123 4.3 30.5 1.0 HG23 A:VAL1158 4.4 20.3 1.0 H401 A:ZJV1201 4.4 11.3 1.0 HH21 A:ARG1123 4.5 36.6 1.0 O43 A:ZJV1201 4.5 11.9 1.0 CG1 A:VAL1158 4.6 19.1 1.0 CB A:VAL1158 4.6 13.5 1.0 N40 A:ZJV1201 4.6 9.4 1.0 HH12 A:ARG1123 4.7 44.3 1.0 CA A:VAL1158 4.8 11.9 1.0 CZ A:ARG1123 4.9 28.4 1.0 HG11 A:VAL1158 4.9 22.9 1.0 O A:ALA1157 4.9 9.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with NR02-23


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 NR02-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:24.2 occ:1.00 F53 A:ZJV1201 0.0 24.2 1.0 C50 A:ZJV1201 1.3 20.0 1.0 F52 A:ZJV1201 2.2 18.1 1.0 F51 A:ZJV1201 2.2 22.4 1.0 C48 A:ZJV1201 2.4 14.3 1.0 H481 A:ZJV1201 2.6 17.2 1.0 H493 A:ZJV1201 2.8 19.6 1.0 C49 A:ZJV1201 2.9 16.3 1.0 H491 A:ZJV1201 3.0 19.6 1.0 O42 A:ZJV1201 3.5 11.0 1.0 O A:HOH1469 3.7 25.6 1.0 HH22 A:ARG1123 3.8 36.6 1.0 H492 A:ZJV1201 3.8 19.6 1.0 HH21 A:ARG1123 4.0 36.6 1.0 NH2 A:ARG1123 4.1 30.5 1.0 C41 A:ZJV1201 4.5 11.8 1.0 O43 A:ZJV1201 4.6 11.9 1.0 HG22 A:VAL1158 4.8 20.3 1.0 O A:HOH1426 4.9 31.8 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