Fluorine in PDB 7mmh: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-49

All present enzymatic activity of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-49:
3.4.21.98;

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-49, PDB code: 7mmh 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)	20.95 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.921, 58.711, 59.807, 90, 90, 90
R / Rfree (%)	15.7 / 19.9

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-49 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 NR02-49 (pdb code 7mmh). 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 NR02-49, PDB code: 7mmh:
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 NR02-49


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 NR02-49 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:31.8 occ:1.00 F55 A:ZJY1202 0.0 31.8 1.0 C54 A:ZJY1202 1.4 22.6 1.0 F56 A:ZJY1202 2.2 27.4 1.0 F57 A:ZJY1202 2.3 19.6 1.0 C51 A:ZJY1202 2.4 28.6 1.0 HB3 A:ALA1156 2.7 12.8 1.0 H172 A:ZJY1202 2.7 21.3 1.0 O A:HOH1368 2.7 36.1 1.0 C17 A:ZJY1202 3.0 17.7 1.0 C53 A:ZJY1202 3.3 27.7 1.0 H532 A:ZJY1202 3.3 33.2 1.0 CB A:ALA1156 3.4 10.6 1.0 HB1 A:ALA1156 3.4 12.8 1.0 H332 A:ZJY1202 3.6 20.5 1.0 CB A:ALA1168 3.6 12.5 1.0 H333 A:ZJY1202 3.6 20.5 1.0 O15 A:ZJY1202 3.6 17.7 1.0 HB2 A:ALA1156 3.6 12.8 1.0 C52 A:ZJY1202 3.7 27.7 1.0 H171 A:ZJY1202 3.8 21.3 1.0 H331 A:ZJY1202 3.9 20.5 1.0 C33 A:ZJY1202 3.9 17.1 1.0 H531 A:ZJY1202 3.9 33.2 1.0 H521 A:ZJY1202 4.0 33.3 1.0 HH21 A:ARG1123 4.3 36.0 1.0 C14 A:ZJY1202 4.3 17.2 1.0 H522 A:ZJY1202 4.5 33.3 1.0 O A:HOH1428 4.5 35.0 1.0 HE A:ARG1123 4.5 27.1 1.0 O16 A:ZJY1202 4.6 14.5 1.0 NH2 A:ARG1123 4.6 30.0 1.0 CA A:ALA1156 4.7 13.7 1.0 NE A:ARG1123 4.9 22.5 1.0 CZ A:ARG1123 4.9 27.8 1.0 HH22 A:ARG1123 4.9 36.0 1.0 HG22 A:VAL1158 4.9 33.3 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-49


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 NR02-49 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:27.4 occ:1.00 F56 A:ZJY1202 0.0 27.4 1.0 C54 A:ZJY1202 1.4 22.6 1.0 F55 A:ZJY1202 2.2 31.8 1.0 F57 A:ZJY1202 2.2 19.6 1.0 C51 A:ZJY1202 2.4 28.6 1.0 H532 A:ZJY1202 2.4 33.2 1.0 H521 A:ZJY1202 2.5 33.3 1.0 C53 A:ZJY1202 2.7 27.7 1.0 NH2 A:ARG1123 2.8 30.0 1.0 HH21 A:ARG1123 2.8 36.0 1.0 C52 A:ZJY1202 2.8 27.7 1.0 CZ A:ARG1123 2.8 27.8 1.0 HE A:ARG1123 3.0 27.1 1.0 NE A:ARG1123 3.0 22.5 1.0 HH22 A:ARG1123 3.1 36.0 1.0 CB A:ALA1168 3.5 12.5 1.0 HG22 A:VAL1158 3.5 33.3 1.0 NH1 A:ARG1123 3.5 30.9 1.0 H531 A:ZJY1202 3.7 33.2 1.0 H522 A:ZJY1202 3.8 33.3 1.0 C17 A:ZJY1202 3.8 17.7 1.0 HG23 A:VAL1158 3.8 33.3 1.0 HH12 A:ARG1123 3.8 37.1 1.0 CG2 A:VAL1158 4.0 27.7 1.0 HH11 A:ARG1123 4.0 37.1 1.0 HG21 A:VAL1158 4.0 33.3 1.0 CD A:ARG1123 4.0 19.5 1.0 H172 A:ZJY1202 4.0 21.3 1.0 HD3 A:ARG1123 4.1 23.4 1.0 O A:HOH1428 4.1 35.0 1.0 HD2 A:ARG1123 4.1 23.4 1.0 O A:HOH1368 4.1 36.1 1.0 HB3 A:ALA1156 4.2 12.8 1.0 O15 A:ZJY1202 4.2 17.7 1.0 H171 A:ZJY1202 4.4 21.3 1.0 CA A:ALA1168 4.7 8.1 1.0 HB1 A:ALA1156 4.9 12.8 1.0 HA A:ALA1168 4.9 9.7 1.0 H A:ALA1168 4.9 12.6 1.0 CB A:ALA1156 5.0 10.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-49


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 NR02-49 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:19.6 occ:1.00 F57 A:ZJY1202 0.0 19.6 1.0 C54 A:ZJY1202 1.4 22.6 1.0 F56 A:ZJY1202 2.2 27.4 1.0 F55 A:ZJY1202 2.3 31.8 1.0 C51 A:ZJY1202 2.3 28.6 1.0 O15 A:ZJY1202 2.7 17.7 1.0 HB3 A:ALA1156 2.8 12.8 1.0 HB1 A:ALA1156 3.0 12.8 1.0 HG22 A:VAL1158 3.0 33.3 1.0 H521 A:ZJY1202 3.0 33.3 1.0 C17 A:ZJY1202 3.0 17.7 1.0 HG23 A:VAL1158 3.1 33.3 1.0 C52 A:ZJY1202 3.1 27.7 1.0 H172 A:ZJY1202 3.3 21.3 1.0 CB A:ALA1156 3.3 10.6 1.0 CG2 A:VAL1158 3.5 27.7 1.0 C53 A:ZJY1202 3.7 27.7 1.0 C14 A:ZJY1202 3.7 17.2 1.0 H522 A:ZJY1202 3.7 33.3 1.0 CB A:ALA1168 3.7 12.5 1.0 O A:ALA1157 3.9 13.3 1.0 H532 A:ZJY1202 3.9 33.2 1.0 H171 A:ZJY1202 3.9 21.3 1.0 C A:ALA1156 3.9 12.7 1.0 C A:ALA1157 4.0 14.3 1.0 H131 A:ZJY1202 4.0 14.7 1.0 HG21 A:VAL1158 4.0 33.3 1.0 HB2 A:ALA1156 4.0 12.8 1.0 N A:ALA1157 4.1 10.8 1.0 O A:ALA1156 4.1 11.6 1.0 H A:ALA1168 4.2 12.6 1.0 N13 A:ZJY1202 4.2 12.2 1.0 HA A:VAL1158 4.2 23.2 1.0 CA A:ALA1156 4.3 13.7 1.0 N A:VAL1158 4.3 12.9 1.0 H A:ALA1157 4.3 12.9 1.0 H531 A:ZJY1202 4.5 33.2 1.0 O16 A:ZJY1202 4.5 14.5 1.0 CA A:ALA1157 4.5 11.6 1.0 CA A:VAL1158 4.6 19.4 1.0 N A:ALA1168 4.6 10.5 1.0 HA A:ALA1157 4.6 14.0 1.0 CB A:VAL1158 4.7 18.6 1.0 H A:VAL1158 4.7 15.5 1.0 O A:HOH1368 4.7 36.1 1.0 CA A:ALA1168 4.8 8.1 1.0 CZ A:ARG1123 4.8 27.8 1.0 NE A:ARG1123 4.9 22.5 1.0 HE A:ARG1123 4.9 27.1 1.0 H332 A:ZJY1202 4.9 20.5 1.0 HA A:ALA1156 4.9 16.5 1.0 NH2 A:ARG1123 4.9 30.0 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