Fluorine in PDB 6dis: Crystal Structure of Hcv NS3/4A Protease in Complex with P4-1 (Aj-71)

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with P4-1 (Aj-71), PDB code: 6dis was solved by A.N.Matthew, C.A.Schiffer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.17 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.607, 58.628, 59.966, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.7

The structure of Crystal Structure of Hcv NS3/4A Protease in Complex with P4-1 (Aj-71) 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 P4-1 (Aj-71) (pdb code 6dis). 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 P4-1 (Aj-71), PDB code: 6dis:
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 P4-1 (Aj-71)


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 P4-1 (Aj-71) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:16.8 occ:1.00 F53 A:GKG1201 0.0 16.8 1.0 C28 A:GKG1201 1.4 17.3 1.0 F55 A:GKG1201 2.2 14.1 1.0 F54 A:GKG1201 2.3 20.1 1.0 C26 A:GKG1201 2.4 16.4 1.0 H292 A:GKG1201 2.5 19.6 1.0 O50 A:GKG1201 2.7 13.7 1.0 HG22 A:VAL1158 2.7 21.6 1.0 C29 A:GKG1201 2.9 16.3 1.0 HB2 A:ASP1168 3.0 14.4 1.0 HB3 A:ASP1168 3.2 14.4 1.0 H291 A:GKG1201 3.3 19.6 1.0 HB3 A:ALA1156 3.4 14.3 1.0 CB A:ASP1168 3.5 12.0 1.0 CG2 A:VAL1158 3.6 18.0 1.0 HG23 A:VAL1158 3.7 21.6 1.0 HH21 A:ARG1123 3.7 38.8 1.0 C27 A:GKG1201 3.7 17.4 1.0 H293 A:GKG1201 3.7 19.6 1.0 NH2 A:ARG1123 3.8 32.3 1.0 HB1 A:ALA1156 3.8 14.3 1.0 H271 A:GKG1201 3.9 20.9 1.0 C25 A:GKG1201 4.0 14.9 1.0 H272 A:GKG1201 4.0 20.9 1.0 HG21 A:VAL1158 4.0 21.6 1.0 HA A:VAL1158 4.1 21.1 1.0 CB A:ALA1156 4.1 11.9 1.0 HH22 A:ARG1123 4.1 38.8 1.0 CZ A:ARG1123 4.1 24.6 1.0 HE A:ARG1123 4.2 20.5 1.0 CG A:ASP1168 4.2 14.3 1.0 OD2 A:ASP1168 4.2 16.9 1.0 O A:ALA1157 4.3 13.6 1.0 NE A:ARG1123 4.3 17.1 1.0 C A:ALA1157 4.4 15.3 1.0 H273 A:GKG1201 4.4 20.9 1.0 N A:VAL1158 4.5 14.9 1.0 H A:ASP1168 4.6 13.2 1.0 CA A:VAL1158 4.6 17.6 1.0 CB A:VAL1158 4.6 15.0 1.0 H411 A:GKG1201 4.7 18.3 1.0 O A:ALA1156 4.7 10.8 1.0 C A:ALA1156 4.7 12.2 1.0 HG13 A:VAL1158 4.7 22.1 1.0 O A:HOH1444 4.7 36.0 1.0 O49 A:GKG1201 4.7 13.9 1.0 HB2 A:ALA1156 4.7 14.3 1.0 NH1 A:ARG1123 4.7 31.7 1.0 CA A:ASP1168 4.8 11.2 1.0 N41 A:GKG1201 4.8 15.2 1.0 N A:ASP1168 4.8 11.0 1.0 O A:HOH1440 4.9 18.5 1.0 O A:HOH1411 4.9 26.8 1.0 H A:VAL1158 4.9 17.9 1.0 N A:ALA1157 4.9 12.4 1.0 HH12 A:ARG1123 5.0 38.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with P4-1 (Aj-71)


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 P4-1 (Aj-71) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:20.1 occ:1.00 F54 A:GKG1201 0.0 20.1 1.0 C28 A:GKG1201 1.4 17.3 1.0 F55 A:GKG1201 2.2 14.1 1.0 F53 A:GKG1201 2.3 16.8 1.0 C26 A:GKG1201 2.4 16.4 1.0 H291 A:GKG1201 2.6 19.6 1.0 HH21 A:ARG1123 2.6 38.8 1.0 H272 A:GKG1201 2.6 20.9 1.0 HH22 A:ARG1123 2.7 38.8 1.0 NH2 A:ARG1123 2.8 32.3 1.0 C29 A:GKG1201 2.8 16.3 1.0 C27 A:GKG1201 2.9 17.4 1.0 H292 A:GKG1201 3.1 19.6 1.0 H271 A:GKG1201 3.3 20.9 1.0 O50 A:GKG1201 3.5 13.7 1.0 O A:HOH1444 3.6 36.0 1.0 H293 A:GKG1201 3.7 19.6 1.0 CZ A:ARG1123 3.8 24.6 1.0 H273 A:GKG1201 3.8 20.9 1.0 HG22 A:VAL1158 4.0 21.6 1.0 HE A:ARG1123 4.3 20.5 1.0 HB2 A:ASP1168 4.4 14.4 1.0 NE A:ARG1123 4.4 17.1 1.0 HH12 A:ARG1123 4.4 38.1 1.0 NH1 A:ARG1123 4.5 31.7 1.0 O A:HOH1411 4.7 26.8 1.0 C25 A:GKG1201 4.8 14.9 1.0 CG2 A:VAL1158 4.9 18.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Hcv NS3/4A Protease in Complex with P4-1 (Aj-71)


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 P4-1 (Aj-71) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:14.1 occ:1.00 F55 A:GKG1201 0.0 14.1 1.0 C28 A:GKG1201 1.4 17.3 1.0 F53 A:GKG1201 2.2 16.8 1.0 F54 A:GKG1201 2.2 20.1 1.0 C26 A:GKG1201 2.4 16.4 1.0 H271 A:GKG1201 2.5 20.9 1.0 O50 A:GKG1201 2.7 13.7 1.0 HG22 A:VAL1158 2.8 21.6 1.0 C27 A:GKG1201 2.8 17.4 1.0 H272 A:GKG1201 3.1 20.9 1.0 HA A:VAL1158 3.2 21.1 1.0 HG13 A:VAL1158 3.3 22.1 1.0 O A:HOH1440 3.4 18.5 1.0 CG2 A:VAL1158 3.7 18.0 1.0 C29 A:GKG1201 3.7 16.3 1.0 H273 A:GKG1201 3.7 20.9 1.0 HH22 A:ARG1123 3.8 38.8 1.0 H292 A:GKG1201 3.9 19.6 1.0 H291 A:GKG1201 4.0 19.6 1.0 C25 A:GKG1201 4.0 14.9 1.0 CA A:VAL1158 4.0 17.6 1.0 NH2 A:ARG1123 4.0 32.3 1.0 CG1 A:VAL1158 4.1 18.4 1.0 CB A:VAL1158 4.1 15.0 1.0 HG21 A:VAL1158 4.2 21.6 1.0 O A:ALA1157 4.2 13.6 1.0 HH21 A:ARG1123 4.3 38.8 1.0 HG23 A:VAL1158 4.3 21.6 1.0 H411 A:GKG1201 4.4 18.3 1.0 H293 A:GKG1201 4.4 19.6 1.0 HG11 A:VAL1158 4.5 22.1 1.0 CZ A:ARG1123 4.5 24.6 1.0 HH12 A:ARG1123 4.5 38.1 1.0 N A:VAL1158 4.6 14.9 1.0 N41 A:GKG1201 4.7 15.2 1.0 NH1 A:ARG1123 4.7 31.7 1.0 C A:ALA1157 4.7 15.3 1.0 O49 A:GKG1201 4.8 13.9 1.0 HG12 A:VAL1158 4.8 22.1 1.0 H A:SER1159 4.9 24.9 1.0 HB2 A:ASP1168 5.0 14.4 1.0

A.N.Matthew, C.A.Schiffer. Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published.