Atomistry » Fluorine » PDB 7m8q-7mmj » 7mmg
Atomistry »
  Fluorine »
    PDB 7m8q-7mmj »
      7mmg »

Fluorine in PDB 7mmg: Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58

Enzymatic activity of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58

All present enzymatic activity of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58:
3.4.21.98;

Protein crystallography data

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58, PDB code: 7mmg 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) 42.51 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 39.854, 50.987, 77.068, 90, 92.84, 90
R / Rfree (%) 19.9 / 24.8

Other elements in 7mmg:

The structure of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58 (pdb code 7mmg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58, PDB code: 7mmg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7mmg

Go back to Fluorine Binding Sites List in 7mmg
Fluorine binding site 1 out of 6 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58


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 NR02-58 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:26.2
occ:0.96
 F55 A:ZK71202 0.0 26.2 1.0
C51 A:ZK71202 1.4 23.4 1.0
F56 A:ZK71202 2.2 27.2 1.0
F57 A:ZK71202 2.2 27.9 1.0
C17 A:ZK71202 2.3 20.3 1.0
H541 A:ZK71202 2.7 25.3 1.0
O15 A:ZK71202 2.8 17.7 1.0
HG22 A:VAL1158 2.8 34.6 1.0
C54 A:ZK71202 3.0 21.0 1.0
HH21 A:ARG1123 3.3 33.9 0.4
H542 A:ZK71202 3.5 25.3 1.0
C52 A:ZK71202 3.7 18.7 1.0
CG2 A:VAL1158 3.7 28.8 1.0
HH22 A:ARG1123 3.7 33.9 0.4
NH2 A:ARG1123 3.7 28.1 0.4
H522 A:ZK71202 3.8 22.5 1.0
C53 A:ZK71202 4.0 23.9 1.0
HG21 A:VAL1158 4.1 34.6 1.0
HG23 A:VAL1158 4.1 34.6 1.0
C14 A:ZK71202 4.1 16.5 1.0
HG13 A:VAL1158 4.1 36.2 1.0
HA A:VAL1158 4.1 27.7 1.0
H532 A:ZK71202 4.2 28.8 1.0
HH22 A:ARG1123 4.3 32.4 0.6
H521 A:ZK71202 4.4 22.5 1.0
CB A:VAL1158 4.6 25.6 1.0
NH2 A:ARG1123 4.6 26.9 0.6
H131 A:ZK71202 4.7 18.5 1.0
CZ A:ARG1123 4.7 29.1 0.4
CA A:VAL1158 4.8 23.0 1.0
CG1 A:VAL1158 4.8 30.1 1.0
O16 A:ZK71202 4.8 16.9 1.0
H531 A:ZK71202 4.9 28.8 1.0
HE A:ARG1123 4.9 27.4 0.4
N13 A:ZK71202 4.9 15.8 1.0
HH21 A:ARG1123 4.9 32.4 0.6
HH12 A:ARG1123 4.9 37.2 0.6
O A:ALA1157 5.0 17.6 1.0

Fluorine binding site 2 out of 6 in 7mmg

Go back to Fluorine Binding Sites List in 7mmg
Fluorine binding site 2 out of 6 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58


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 NR02-58 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:27.2
occ:0.96
 F56 A:ZK71202 0.0 27.2 1.0
C51 A:ZK71202 1.4 23.4 1.0
F55 A:ZK71202 2.2 26.2 1.0
C17 A:ZK71202 2.2 20.3 1.0
F57 A:ZK71202 2.3 27.9 1.0
O15 A:ZK71202 2.6 17.7 1.0
H522 A:ZK71202 2.7 22.5 1.0
C52 A:ZK71202 2.9 18.7 1.0
HG22 A:VAL1158 3.0 34.6 1.0
HH21 A:ARG1123 3.3 33.9 0.4
HB3 A:ALA1156 3.4 16.7 1.0
H521 A:ZK71202 3.4 22.5 1.0
HG23 A:VAL1158 3.5 34.6 1.0
C54 A:ZK71202 3.6 21.0 1.0
CG2 A:VAL1158 3.7 28.8 1.0
HE A:ARG1123 3.8 27.4 0.4
HB1 A:ALA1156 3.8 16.7 1.0
H541 A:ZK71202 3.8 25.3 1.0
NH2 A:ARG1123 3.9 28.1 0.4
C14 A:ZK71202 3.9 16.5 1.0
CB A:ALA1168 4.0 18.3 1.0
C53 A:ZK71202 4.0 23.9 1.0
CB A:ALA1156 4.0 14.3 1.0
HG21 A:VAL1158 4.1 34.6 1.0
NH2 A:ARG1123 4.2 26.9 0.6
HH21 A:ARG1123 4.2 32.4 0.6
HH22 A:ARG1123 4.3 32.4 0.6
H532 A:ZK71202 4.3 28.8 1.0
H542 A:ZK71202 4.3 25.3 1.0
NE A:ARG1123 4.3 22.8 0.4
HH22 A:ARG1123 4.3 33.9 0.4
CZ A:ARG1123 4.4 29.1 0.4
CZ A:ARG1123 4.5 22.8 0.6
HA A:VAL1158 4.5 27.7 1.0
C A:ALA1157 4.5 16.2 1.0
O A:ALA1157 4.6 17.6 1.0
O16 A:ZK71202 4.6 16.9 1.0
H131 A:ZK71202 4.6 18.5 1.0
N A:VAL1158 4.6 19.4 1.0
C A:ALA1156 4.7 18.9 1.0
HB2 A:ALA1156 4.7 16.7 1.0
N A:ALA1157 4.7 14.2 1.0
N13 A:ZK71202 4.7 15.8 1.0
NE A:ARG1123 4.8 25.5 0.6
H531 A:ZK71202 4.8 28.8 1.0
O A:ALA1156 4.9 14.0 1.0
HE A:ARG1123 4.9 30.7 0.6
CB A:VAL1158 4.9 25.6 1.0
H A:ALA1157 4.9 16.6 1.0
CA A:VAL1158 4.9 23.0 1.0
H A:VAL1158 4.9 23.4 1.0
NH1 A:ARG1123 4.9 30.9 0.6
HA A:ALA1157 5.0 17.6 1.0
H A:ALA1168 5.0 17.0 1.0

Fluorine binding site 3 out of 6 in 7mmg

Go back to Fluorine Binding Sites List in 7mmg
Fluorine binding site 3 out of 6 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58


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 NR02-58 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1202

b:27.9
occ:0.96
 F57 A:ZK71202 0.0 27.9 1.0
C51 A:ZK71202 1.4 23.4 1.0
F55 A:ZK71202 2.2 26.2 1.0
F56 A:ZK71202 2.3 27.2 1.0
C17 A:ZK71202 2.3 20.3 1.0
H522 A:ZK71202 2.5 22.5 1.0
H541 A:ZK71202 2.5 25.3 1.0
C52 A:ZK71202 2.8 18.7 1.0
C54 A:ZK71202 2.8 21.0 1.0
H532 A:ZK71202 2.8 28.8 1.0
HH21 A:ARG1123 2.8 33.9 0.4
C53 A:ZK71202 3.0 23.9 1.0
HH22 A:ARG1123 3.1 32.4 0.6
HH21 A:ARG1123 3.3 32.4 0.6
NH2 A:ARG1123 3.4 26.9 0.6
O15 A:ZK71202 3.5 17.7 1.0
NH2 A:ARG1123 3.6 28.1 0.4
H521 A:ZK71202 3.7 22.5 1.0
H542 A:ZK71202 3.7 25.3 1.0
HH22 A:ARG1123 3.8 33.9 0.4
H531 A:ZK71202 4.0 28.8 1.0
HE A:ARG1123 4.2 27.4 0.4
CZ A:ARG1123 4.3 22.8 0.6
HG22 A:VAL1158 4.3 34.6 1.0
CZ A:ARG1123 4.6 29.1 0.4
HH12 A:ARG1123 4.7 37.2 0.6
C14 A:ZK71202 4.8 16.5 1.0
NE A:ARG1123 4.8 22.8 0.4
HH12 A:ARG1155 4.8 45.2 1.0
NH1 A:ARG1123 4.8 30.9 0.6
HB3 A:ALA1156 4.9 16.7 1.0
HH11 A:ARG1155 4.9 45.2 1.0
HE A:ARG1123 5.0 30.7 0.6

Fluorine binding site 4 out of 6 in 7mmg

Go back to Fluorine Binding Sites List in 7mmg
Fluorine binding site 4 out of 6 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:29.7
occ:0.94
 F55 B:ZK71301 0.0 29.7 0.9
C51 B:ZK71301 1.4 27.5 0.9
F57 B:ZK71301 2.2 28.1 0.9
F56 B:ZK71301 2.3 26.6 0.9
C17 B:ZK71301 2.3 23.6 0.9
HG22 B:VAL1158 2.4 32.5 1.0
O15 B:ZK71301 2.5 19.1 0.9
H541 B:ZK71301 2.9 26.4 0.9
C54 B:ZK71301 3.1 22.0 0.9
CG2 B:VAL1158 3.3 27.0 1.0
HA B:VAL1158 3.3 27.0 1.0
HG13 B:VAL1158 3.6 32.9 1.0
H542 B:ZK71301 3.6 26.4 0.9
C52 B:ZK71301 3.6 17.4 0.9
HG21 B:VAL1158 3.7 32.5 1.0
H521 B:ZK71301 3.8 20.9 0.9
HG23 B:VAL1158 3.9 32.5 1.0
C14 B:ZK71301 3.9 20.0 0.9
CB B:VAL1158 4.0 19.6 1.0
CA B:VAL1158 4.1 22.5 1.0
C53 B:ZK71301 4.1 23.7 0.9
CG1 B:VAL1158 4.2 27.3 1.0
H522 B:ZK71301 4.3 20.9 0.9
HG11 B:VAL1158 4.3 32.9 1.0
O B:HOH1435 4.4 19.1 1.0
H532 B:ZK71301 4.4 28.5 0.9
H131 B:ZK71301 4.4 20.6 0.9
HH22 B:ARG1123 4.5 32.6 1.0
O B:ALA1157 4.6 19.8 1.0
N B:VAL1158 4.6 24.5 1.0
O16 B:ZK71301 4.7 19.6 0.9
N13 B:ZK71301 4.7 17.1 0.9
HE B:ARG1123 4.9 23.7 1.0
C B:ALA1157 4.9 17.2 1.0
H531 B:ZK71301 4.9 28.5 0.9
H B:SER1159 5.0 36.2 1.0
HB B:VAL1158 5.0 23.6 1.0
NH2 B:ARG1123 5.0 27.1 1.0

Fluorine binding site 5 out of 6 in 7mmg

Go back to Fluorine Binding Sites List in 7mmg
Fluorine binding site 5 out of 6 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:26.6
occ:0.94
 F56 B:ZK71301 0.0 26.6 0.9
C51 B:ZK71301 1.4 27.5 0.9
F55 B:ZK71301 2.3 29.7 0.9
C17 B:ZK71301 2.3 23.6 0.9
F57 B:ZK71301 2.3 28.1 0.9
H541 B:ZK71301 2.4 26.4 0.9
H521 B:ZK71301 2.5 20.9 0.9
C54 B:ZK71301 2.7 22.0 0.9
C52 B:ZK71301 2.7 17.4 0.9
H532 B:ZK71301 2.8 28.5 0.9
C53 B:ZK71301 3.0 23.7 0.9
HH22 B:ARG1123 3.1 32.6 1.0
O B:HOH1435 3.3 19.1 1.0
NH2 B:ARG1123 3.4 27.1 1.0
O15 B:ZK71301 3.5 19.1 0.9
HH21 B:ARG1123 3.5 32.6 1.0
H542 B:ZK71301 3.6 26.4 0.9
H522 B:ZK71301 3.7 20.9 0.9
HG22 B:VAL1158 3.9 32.5 1.0
H531 B:ZK71301 3.9 28.5 0.9
HH12 B:ARG1155 4.2 29.8 1.0
CZ B:ARG1123 4.3 28.1 1.0
HE B:ARG1123 4.4 23.7 1.0
CG2 B:VAL1158 4.7 27.0 1.0
C14 B:ZK71301 4.7 20.0 0.9
NE B:ARG1123 4.7 19.6 1.0
HG21 B:VAL1158 4.7 32.5 1.0
HB3 B:ALA1156 4.8 16.5 1.0
NH1 B:ARG1155 4.8 24.7 1.0
CB B:ALA1168 4.9 29.4 1.0
HH11 B:ARG1155 4.9 29.8 1.0
O16 B:ZK71301 5.0 19.6 0.9

Fluorine binding site 6 out of 6 in 7mmg

Go back to Fluorine Binding Sites List in 7mmg
Fluorine binding site 6 out of 6 in the Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Hcv NS3/4A D168A Protease in Complex with NR02-58 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1301

b:28.1
occ:0.94
 F57 B:ZK71301 0.0 28.1 0.9
C51 B:ZK71301 1.4 27.5 0.9
F55 B:ZK71301 2.2 29.7 0.9
C17 B:ZK71301 2.3 23.6 0.9
F56 B:ZK71301 2.3 26.6 0.9
H521 B:ZK71301 2.5 20.9 0.9
HG22 B:VAL1158 2.6 32.5 1.0
C52 B:ZK71301 2.8 17.4 0.9
O15 B:ZK71301 2.8 19.1 0.9
HB3 B:ALA1156 3.2 16.5 1.0
H522 B:ZK71301 3.3 20.9 0.9
CG2 B:VAL1158 3.4 27.0 1.0
HG23 B:VAL1158 3.4 32.5 1.0
CB B:ALA1168 3.5 29.4 1.0
C54 B:ZK71301 3.7 22.0 0.9
HB1 B:ALA1156 3.7 16.5 1.0
HG21 B:VAL1158 3.8 32.5 1.0
H541 B:ZK71301 3.9 26.4 0.9
CB B:ALA1156 3.9 14.1 1.0
C53 B:ZK71301 3.9 23.7 0.9
C14 B:ZK71301 3.9 20.0 0.9
HA B:VAL1158 4.1 27.0 1.0
HH22 B:ARG1123 4.1 32.6 1.0
H532 B:ZK71301 4.2 28.5 0.9
NH2 B:ARG1123 4.3 27.1 1.0
H542 B:ZK71301 4.3 26.4 0.9
N B:VAL1158 4.4 24.5 1.0
HE B:ARG1123 4.4 23.7 1.0
C B:ALA1157 4.4 17.2 1.0
O B:ALA1157 4.4 19.8 1.0
C B:ALA1156 4.5 13.8 1.0
H131 B:ZK71301 4.5 20.6 0.9
CA B:VAL1158 4.5 22.5 1.0
CZ B:ARG1123 4.5 28.1 1.0
H B:ALA1168 4.5 16.1 1.0
HH12 B:ARG1155 4.5 29.8 1.0
CB B:VAL1158 4.5 19.6 1.0
HB2 B:ALA1156 4.6 16.5 1.0
HH21 B:ARG1123 4.6 32.6 1.0
NE B:ARG1123 4.6 19.6 1.0
O16 B:ZK71301 4.6 19.6 0.9
O B:ALA1156 4.6 13.7 1.0
H B:VAL1158 4.7 29.5 1.0
N13 B:ZK71301 4.7 17.1 0.9
H531 B:ZK71301 4.7 28.5 0.9
CA B:ALA1168 4.8 16.0 1.0
N B:ALA1157 4.8 14.2 1.0
CA B:ALA1156 4.8 13.7 1.0
N B:ALA1168 4.8 13.8 1.0
NH1 B:ARG1155 4.9 24.7 1.0
O B:HOH1435 5.0 19.1 1.0

Reference:

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
Page generated: Fri Aug 2 09:40:51 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy