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Fluorine in PDB 3qgg: Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide

Enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide

All present enzymatic activity of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide:
2.7.7.48;

Protein crystallography data

The structure of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide, PDB code: 3qgg was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.34 / 3.22
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.400, 90.100, 232.400, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.5

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide (pdb code 3qgg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide, PDB code: 3qgg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3qgg

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Fluorine binding site 1 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:80.9
occ:1.00
 F41 A:63F602 0.0 80.9 1.0
C27 A:63F602 1.4 80.6 1.0
F42 A:63F602 2.2 83.1 1.0
F43 A:63F602 2.2 80.2 1.0
O39 A:63F602 2.3 77.0 1.0
OG A:SER368 2.5 69.5 1.0
OH A:TYR415 3.2 39.3 1.0
CB A:SER368 3.3 60.3 1.0
CE1 A:TYR415 3.5 38.3 1.0
CZ A:TYR415 3.5 42.8 1.0
C12 A:63F602 3.5 73.6 1.0
CB A:LEU384 3.8 37.3 1.0
CG A:LEU384 3.9 42.2 1.0
C4 A:63F602 4.3 72.3 1.0
O A:CYS366 4.4 62.6 1.0
CD1 A:TYR415 4.5 38.1 1.0
CD2 A:LEU384 4.5 44.5 1.0
CE2 A:TYR415 4.5 37.7 1.0
C3 A:63F602 4.5 71.7 1.0
CA A:SER368 4.7 55.5 1.0
CB A:CYS366 4.9 59.2 1.0

Fluorine binding site 2 out of 12 in 3qgg

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Fluorine binding site 2 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:83.1
occ:1.00
 F42 A:63F602 0.0 83.1 1.0
C27 A:63F602 1.4 80.6 1.0
F41 A:63F602 2.2 80.9 1.0
F43 A:63F602 2.2 80.2 1.0
O39 A:63F602 2.2 77.0 1.0
C12 A:63F602 2.7 73.6 1.0
C4 A:63F602 3.0 72.3 1.0
OH A:TYR415 3.6 39.3 1.0
C3 A:63F602 3.8 71.7 1.0
OH A:TYR448 3.9 71.1 1.0
CG A:MET414 3.9 48.0 1.0
CZ A:TYR415 4.0 42.8 1.0
OG A:SER368 4.0 69.5 1.0
CE1 A:TYR448 4.2 66.2 1.0
C2 A:63F602 4.2 70.6 1.0
CE2 A:TYR415 4.4 37.7 1.0
CE A:MET414 4.5 51.3 1.0
O A:CYS366 4.5 62.6 1.0
CZ A:TYR448 4.5 72.1 1.0
CE1 A:TYR415 4.6 38.3 1.0
CB A:MET414 4.7 42.4 1.0
CB A:CYS366 4.7 59.2 1.0
C1 A:63F602 4.8 68.8 1.0
C11 A:63F602 4.9 68.2 1.0

Fluorine binding site 3 out of 12 in 3qgg

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Fluorine binding site 3 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:80.2
occ:1.00
 F43 A:63F602 0.0 80.2 1.0
C27 A:63F602 1.4 80.6 1.0
F42 A:63F602 2.2 83.1 1.0
F41 A:63F602 2.2 80.9 1.0
O39 A:63F602 2.3 77.0 1.0
C12 A:63F602 3.1 73.6 1.0
C3 A:63F602 3.5 71.7 1.0
O A:MET414 3.6 40.5 1.0
CB A:PRO197 3.8 40.6 1.0
CG A:MET414 3.8 48.0 1.0
CG A:PRO197 3.9 44.8 1.0
C4 A:63F602 4.1 72.3 1.0
CB A:MET414 4.2 42.4 1.0
C A:MET414 4.3 40.3 1.0
CE A:MET414 4.3 51.3 1.0
CE1 A:TYR415 4.3 38.3 1.0
CZ A:TYR415 4.3 42.8 1.0
CB A:LEU384 4.4 37.3 1.0
CA A:PRO197 4.5 38.9 1.0
CA A:MET414 4.6 39.0 1.0
SD A:MET414 4.6 54.5 1.0
OH A:TYR415 4.6 39.3 1.0
OG A:SER368 4.7 69.5 1.0
CD1 A:TYR415 4.7 38.1 1.0
C1 A:63F602 4.7 68.8 1.0
CE2 A:TYR415 4.8 37.7 1.0
CG A:LEU384 4.8 42.2 1.0
CD2 A:LEU384 4.8 44.5 1.0

Fluorine binding site 4 out of 12 in 3qgg

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Fluorine binding site 4 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:81.4
occ:1.00
 F44 A:63F602 0.0 81.4 1.0
C28 A:63F602 1.4 80.0 1.0
F45 A:63F602 2.2 81.4 1.0
F46 A:63F602 2.2 79.0 1.0
O40 A:63F602 2.3 78.3 1.0
C13 A:63F602 3.2 74.5 1.0
CD2 A:LEU547 3.2 0.7 1.0
CD2 A:TYR452 3.5 54.4 1.0
C5 A:63F602 3.5 70.9 1.0
CB A:TRP550 3.5 86.5 1.0
CE2 A:TYR452 3.8 55.0 1.0
CG A:TYR452 4.0 53.8 1.0
CG A:TRP550 4.2 87.5 1.0
CE3 A:TRP550 4.2 88.5 1.0
CD2 A:TRP550 4.4 87.3 1.0
C6 A:63F602 4.5 72.7 1.0
CB A:TYR452 4.5 51.2 1.0
CZ A:TYR452 4.6 63.0 1.0
CG1 A:ILE454 4.6 48.8 1.0
CG A:LEU547 4.6 0.4 1.0
CD1 A:TYR452 4.7 56.0 1.0
CA A:TRP550 4.8 87.8 1.0
CG1 A:ILE462 4.8 31.5 1.0
C7 A:63F602 4.9 69.6 1.0
C A:TRP550 5.0 90.3 1.0
CD1 A:ILE454 5.0 57.0 1.0
CE1 A:TYR452 5.0 56.6 1.0

Fluorine binding site 5 out of 12 in 3qgg

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Fluorine binding site 5 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:81.4
occ:1.00
 F45 A:63F602 0.0 81.4 1.0
C28 A:63F602 1.4 80.0 1.0
F46 A:63F602 2.2 79.0 1.0
F44 A:63F602 2.2 81.4 1.0
O40 A:63F602 2.3 78.3 1.0
C13 A:63F602 2.7 74.5 1.0
C5 A:63F602 3.1 70.9 1.0
CD2 A:LEU547 3.2 0.7 1.0
CG2 A:ILE462 3.3 31.4 1.0
C6 A:63F602 3.6 72.7 1.0
CD1 A:LEU466 3.8 32.7 1.0
CG1 A:ILE462 3.9 31.5 1.0
CB A:ILE462 4.2 31.5 1.0
C7 A:63F602 4.2 69.6 1.0
CG A:LEU547 4.3 0.4 1.0
CG A:LEU466 4.5 33.8 1.0
C8 A:63F602 4.6 70.9 1.0
CD1 A:LEU547 4.6 0.3 1.0
CD1 A:ILE462 4.8 38.9 1.0
CG2 A:ILE413 4.8 40.9 1.0
CD2 A:LEU466 4.8 35.8 1.0
C14 A:63F602 4.8 71.0 1.0

Fluorine binding site 6 out of 12 in 3qgg

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Fluorine binding site 6 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


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 the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:79.0
occ:1.00
 F46 A:63F602 0.0 79.0 1.0
C28 A:63F602 1.4 80.0 1.0
F45 A:63F602 2.2 81.4 1.0
O40 A:63F602 2.2 78.3 1.0
F44 A:63F602 2.2 81.4 1.0
C13 A:63F602 3.4 74.5 1.0
CG1 A:ILE454 3.5 48.8 1.0
CD1 A:ILE454 3.6 57.0 1.0
CG2 A:ILE462 3.9 31.4 1.0
C6 A:63F602 4.1 72.7 1.0
CG1 A:ILE462 4.2 31.5 1.0
CD1 A:ILE413 4.2 45.4 1.0
C5 A:63F602 4.4 70.9 1.0
CD1 A:ILE462 4.5 38.9 1.0
CG A:TYR452 4.6 53.8 1.0
CG2 A:ILE454 4.6 49.5 1.0
CB A:TYR452 4.6 51.2 1.0
CB A:ILE454 4.6 48.7 1.0
CD2 A:TYR452 4.7 54.4 1.0
CG1 A:ILE413 4.7 39.0 1.0
CG2 A:ILE413 4.7 40.9 1.0
CB A:TRP550 4.7 86.5 1.0
CB A:ILE462 4.7 31.5 1.0
CD2 A:LEU547 4.9 0.7 1.0
CD1 A:TYR452 5.0 56.0 1.0
CG A:TRP550 5.0 87.5 1.0

Fluorine binding site 7 out of 12 in 3qgg

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Fluorine binding site 7 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:68.3
occ:1.00
 F41 B:63F602 0.0 68.3 1.0
C27 B:63F602 1.4 66.9 1.0
F42 B:63F602 2.2 69.7 1.0
F43 B:63F602 2.2 66.3 1.0
O39 B:63F602 2.3 63.1 1.0
OG B:SER368 2.8 64.0 1.0
CE1 B:TYR415 3.3 47.2 1.0
CB B:LEU384 3.4 39.2 1.0
CB B:SER368 3.4 55.9 1.0
OH B:TYR415 3.5 52.8 1.0
C12 B:63F602 3.6 60.0 1.0
CZ B:TYR415 3.6 51.0 1.0
CG B:LEU384 3.6 40.9 1.0
CD1 B:TYR415 4.2 47.3 1.0
CD2 B:LEU384 4.2 41.8 1.0
C3 B:63F602 4.4 58.1 1.0
C4 B:63F602 4.4 58.0 1.0
CE2 B:TYR415 4.5 45.3 1.0
CA B:LEU384 4.7 40.4 1.0
O B:MET414 4.7 41.9 1.0
C B:LEU384 4.7 47.0 1.0
O B:LEU384 4.9 48.2 1.0
CA B:SER368 4.9 52.7 1.0
CD1 B:LEU384 4.9 40.4 1.0

Fluorine binding site 8 out of 12 in 3qgg

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Fluorine binding site 8 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:69.7
occ:1.00
 F42 B:63F602 0.0 69.7 1.0
C27 B:63F602 1.4 66.9 1.0
F41 B:63F602 2.2 68.3 1.0
F43 B:63F602 2.2 66.3 1.0
O39 B:63F602 2.2 63.1 1.0
C12 B:63F602 2.7 60.0 1.0
C4 B:63F602 3.1 58.0 1.0
OH B:TYR415 3.6 52.8 1.0
CZ B:TYR415 3.8 51.0 1.0
CG B:MET414 3.8 48.3 1.0
C3 B:63F602 3.8 58.1 1.0
OG B:SER368 4.0 64.0 1.0
OH B:TYR448 4.1 69.3 1.0
CE2 B:TYR415 4.2 45.3 1.0
CE1 B:TYR415 4.3 47.2 1.0
C2 B:63F602 4.3 55.4 1.0
CB B:MET414 4.4 43.5 1.0
CE B:MET414 4.4 50.4 1.0
CE2 B:TYR448 4.5 60.9 1.0
O B:CYS366 4.8 64.8 1.0
CZ B:TYR448 4.8 67.4 1.0
O B:MET414 4.8 41.9 1.0
SD B:MET414 4.9 53.6 1.0
C1 B:63F602 4.9 55.9 1.0
CB B:SER368 4.9 55.9 1.0

Fluorine binding site 9 out of 12 in 3qgg

Go back to Fluorine Binding Sites List in 3qgg
Fluorine binding site 9 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:66.3
occ:1.00
 F43 B:63F602 0.0 66.3 1.0
C27 B:63F602 1.4 66.9 1.0
F42 B:63F602 2.2 69.7 1.0
F41 B:63F602 2.2 68.3 1.0
O39 B:63F602 2.3 63.1 1.0
C12 B:63F602 2.9 60.0 1.0
C3 B:63F602 3.2 58.1 1.0
CB B:PRO197 3.3 38.4 1.0
CG B:PRO197 3.5 42.9 1.0
O B:MET414 3.6 41.9 1.0
C4 B:63F602 3.9 58.0 1.0
CA B:PRO197 4.0 37.1 1.0
CG B:MET414 4.1 48.3 1.0
CE B:MET414 4.2 50.4 1.0
CB B:LEU384 4.3 39.2 1.0
C B:MET414 4.4 43.9 1.0
C1 B:63F602 4.4 55.9 1.0
CB B:MET414 4.5 43.5 1.0
SD B:MET414 4.5 53.6 1.0
CD2 B:LEU384 4.5 41.8 1.0
CG B:LEU384 4.6 40.9 1.0
CA B:MET414 4.6 40.5 1.0
CE1 B:TYR415 4.7 47.2 1.0
CD B:PRO197 4.7 38.9 1.0
N B:PRO197 4.8 38.0 1.0
CZ B:TYR415 4.8 51.0 1.0
OG B:SER368 4.9 64.0 1.0
C2 B:63F602 5.0 55.4 1.0

Fluorine binding site 10 out of 12 in 3qgg

Go back to Fluorine Binding Sites List in 3qgg
Fluorine binding site 10 out of 12 in the Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the Hepatitis C Virus NS5B Rna-Dependent Rna Polymerase Complex with (2E)-3-(4-{[(1-{[(13-Cyclohexyl-6-Oxo-6,7- Dihydro-5H-Indolo[1,2-D][1,4]Benzodiazepin-10-Yl) Carbonyl]Amino}Cyclopentyl)Carbonyl]Amino}Phenyl)Prop-2-Enoic Acid and N-Cyclopropyl-6-[(3R)-3-{[4-(Trifluoromethoxy)Benzyl]Carbamoyl}- 4-{[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Piperazin-1-Yl]Pyridazine-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:71.7
occ:1.00
 F44 B:63F602 0.0 71.7 1.0
C28 B:63F602 1.4 70.9 1.0
F46 B:63F602 2.2 72.2 1.0
O40 B:63F602 2.2 68.6 1.0
F45 B:63F602 2.2 70.3 1.0
C13 B:63F602 2.8 63.6 1.0
CG2 B:ILE462 3.1 42.6 1.0
CD1 B:LEU547 3.3 0.1 1.0
C6 B:63F602 3.4 60.2 1.0
C5 B:63F602 3.5 62.6 1.0
CG1 B:ILE462 3.9 43.6 1.0
CD1 B:LEU466 4.1 35.6 1.0
CB B:ILE462 4.1 42.5 1.0
CD1 B:ILE462 4.4 50.5 1.0
C8 B:63F602 4.5 60.2 1.0
CG2 B:ILE413 4.6 46.4 1.0
O B:LEU547 4.6 0.3 1.0
C7 B:63F602 4.6 62.3 1.0
CG B:LEU547 4.8 0.2 1.0
CG B:LEU466 4.8 36.9 1.0
CD1 B:ILE454 4.8 59.5 1.0
CB B:TRP550 4.9 0.9 1.0

Reference:

R.G.Gentles, S.Sheriff, B.R.Beno, C.Wan, K.Kish, M.Ding, X.Zheng, L.Chupak, M.A.Poss, M.R.Witmer, P.Morin, Y.K.Wang, K.Rigat, J.Lemm, S.Voss, M.Liu, L.Pelosi, S.B.Roberts, M.Gao, J.F.Kadow. Investigation of the Mode of Binding of A Novel Series of N-Benzyl-4-Heteroaryl-1-(Phenylsulfonyl)Piperazine-2- Carboxamides to the Hepatitis C Virus Polymerase. Bioorg.Med.Chem.Lett. V. 21 2212 2011.
ISSN: ISSN 0960-894X
PubMed: 21441029
DOI: 10.1016/J.BMCL.2011.03.011
Page generated: Wed Jul 31 22:01:47 2024

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