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

Protein crystallography data

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

Other elements in 6dis:

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

Fluorine Binding Sites:

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 6dis

Go back to Fluorine Binding Sites List in 6dis
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 6dis

Go back to Fluorine Binding Sites List in 6dis
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 6dis

Go back to Fluorine Binding Sites List in 6dis
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

Reference:

A.N.Matthew, C.A.Schiffer. Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope To Be Published.
Page generated: Sun Dec 13 12:48:00 2020

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