Fluorine in PDB 7d5l: Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection

Protein crystallography data

The structure of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection, PDB code: 7d5l was solved by K.Ghosh, R.Anumula, A.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.27 / 2.15
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 46.526, 61.635, 76.374, 90.42, 105.12, 93.65
R / Rfree (%) 19.2 / 23.8

Other elements in 7d5l:

The structure of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection (pdb code 7d5l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection, PDB code: 7d5l:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 7d5l

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Fluorine binding site 1 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:27.3
occ:1.00
 F1 A:GXO402 0.0 27.3 1.0
C2 A:GXO402 1.4 22.7 1.0
C3 A:GXO402 2.3 21.2 1.0
C5 A:GXO402 2.3 24.4 1.0
O A:HOH548 2.6 48.4 1.0
O6 A:GXO402 2.6 27.8 1.0
CA3 A:GXO402 3.1 27.0 1.0
C99 E:GXO402 3.5 31.8 1.0
C11 A:GXO402 3.6 22.2 1.0
C14 A:GXO402 3.6 23.0 1.0
OD2 A:ASP268 3.6 43.4 1.0
NE A:ARG255 4.0 19.7 1.0
C7 A:GXO402 4.0 27.1 1.0
CB A:ALA256 4.0 26.6 1.0
C13 A:GXO402 4.1 21.3 1.0
CG A:ASP268 4.1 44.8 1.0
CD A:ARG255 4.3 22.2 1.0
CG A:ARG255 4.5 19.8 1.0
CZ A:ARG255 4.6 33.5 1.0
C98 A:GXO402 4.6 31.1 1.0
OD1 A:ASP268 4.7 49.4 1.0
C98 E:GXO402 4.8 31.8 1.0
CB A:ASP268 4.8 29.7 1.0
FA8 A:GXO402 4.8 37.5 1.0
O96 E:GXO402 4.8 29.5 1.0
NH2 A:ARG255 4.8 24.2 1.0
CA3 E:GXO402 4.8 26.5 1.0
C20 A:GXO402 4.9 26.9 1.0
O A:HOH555 4.9 57.7 1.0
O21 A:GXO402 5.0 29.2 1.0

Fluorine binding site 2 out of 16 in 7d5l

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Fluorine binding site 2 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:37.5
occ:1.00
 FA8 A:GXO402 0.0 37.5 1.0
CA7 A:GXO402 1.3 34.4 1.0
FA9 A:GXO402 2.1 30.3 1.0
FB0 A:GXO402 2.1 33.7 1.0
C98 A:GXO402 2.5 31.1 1.0
O97 A:GXO402 2.8 32.7 1.0
CA3 A:GXO402 2.9 27.0 1.0
NH2 A:ARG223 3.7 50.1 1.0
CG2 A:VAL258 3.7 36.8 1.0
C99 A:GXO402 3.8 32.2 1.0
CB A:ASP268 3.9 29.7 1.0
C95 A:GXO402 4.0 33.1 1.0
CZ A:ARG223 4.1 60.8 1.0
O A:ALA257 4.2 27.4 1.0
CB A:ALA256 4.2 26.6 1.0
C A:ALA257 4.3 32.0 1.0
NE A:ARG223 4.3 50.4 1.0
N A:VAL258 4.3 31.5 1.0
CA A:VAL258 4.4 32.5 1.0
CG A:ASP268 4.5 44.8 1.0
N93 A:GXO402 4.6 29.4 1.0
O A:HOH532 4.6 35.5 1.0
OD1 A:ASP268 4.7 49.4 1.0
CB A:VAL258 4.7 37.2 1.0
C A:ALA256 4.7 31.7 1.0
NH1 A:ARG223 4.7 40.3 1.0
O A:ALA256 4.8 31.0 1.0
F1 A:GXO402 4.8 27.3 1.0
N A:ALA257 4.8 31.6 1.0
O96 A:GXO402 4.8 33.8 1.0
O A:HOH548 4.9 48.4 1.0

Fluorine binding site 3 out of 16 in 7d5l

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Fluorine binding site 3 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:30.3
occ:1.00
 FA9 A:GXO402 0.0 30.3 1.0
CA7 A:GXO402 1.3 34.4 1.0
FA8 A:GXO402 2.1 37.5 1.0
FB0 A:GXO402 2.1 33.7 1.0
C98 A:GXO402 2.4 31.1 1.0
O97 A:GXO402 2.6 32.7 1.0
C99 A:GXO402 2.9 32.2 1.0
O A:HOH532 3.0 35.5 1.0
O A:HOH559 3.0 37.9 1.0
CA3 A:GXO402 3.7 27.0 1.0
CA A:VAL258 3.8 32.5 1.0
CG2 A:VAL258 3.8 36.8 1.0
C95 A:GXO402 3.9 33.1 1.0
O A:ALA257 4.1 27.4 1.0
CB A:VAL258 4.2 37.2 1.0
CG1 A:VAL258 4.3 37.0 1.0
NH2 A:ARG223 4.3 50.1 1.0
N A:VAL258 4.4 31.5 1.0
C A:ALA257 4.5 32.0 1.0
N93 A:GXO402 4.5 29.4 1.0
O96 A:GXO402 4.8 33.8 1.0
CZ A:ARG223 4.8 60.8 1.0
NH1 A:ARG223 5.0 40.3 1.0
C A:VAL258 5.0 35.5 1.0

Fluorine binding site 4 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 4 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:33.7
occ:1.00
 FB0 A:GXO402 0.0 33.7 1.0
CA7 A:GXO402 1.3 34.4 1.0
FA8 A:GXO402 2.1 37.5 1.0
FA9 A:GXO402 2.1 30.3 1.0
C98 A:GXO402 2.4 31.1 1.0
NH2 A:ARG223 2.8 50.1 1.0
CA3 A:GXO402 2.9 27.0 1.0
C99 A:GXO402 3.0 32.2 1.0
O97 A:GXO402 3.6 32.7 1.0
CZ A:ARG223 3.8 60.8 1.0
NH1 A:ARG223 4.4 40.3 1.0
O A:HOH559 4.5 37.9 1.0
NE A:ARG223 4.5 50.4 1.0
O A:HOH548 4.7 48.4 1.0
CG2 A:VAL258 4.8 36.8 1.0
C95 A:GXO402 4.8 33.1 1.0

Fluorine binding site 5 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 5 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:27.6
occ:1.00
 F1 B:GXO402 0.0 27.6 1.0
C2 B:GXO402 1.4 27.4 1.0
C3 B:GXO402 2.3 25.0 1.0
C5 B:GXO402 2.3 24.9 1.0
O6 B:GXO402 2.6 27.8 1.0
OD2 B:ASP268 3.2 50.9 1.0
CA3 B:GXO402 3.3 32.1 1.0
NE B:ARG255 3.6 26.4 1.0
C11 B:GXO402 3.6 25.3 1.0
C14 B:GXO402 3.6 23.5 1.0
C99 D:GXO402 3.6 33.2 1.0
CD B:ARG255 3.9 24.8 1.0
CG B:ASP268 4.0 47.2 1.0
CB B:ALA256 4.0 24.1 1.0
C7 B:GXO402 4.0 27.9 1.0
CG B:ARG255 4.0 28.2 1.0
C13 B:GXO402 4.1 23.4 1.0
CZ B:ARG255 4.3 43.8 1.0
OD1 B:ASP268 4.5 51.4 1.0
NH2 B:ARG255 4.6 27.4 1.0
FA8 B:GXO402 4.7 41.3 1.0
C98 B:GXO402 4.7 38.2 1.0
CB B:ASP268 4.8 26.9 1.0
C20 B:GXO402 4.9 27.3 1.0
O B:HOH541 4.9 58.3 1.0
O96 D:GXO402 5.0 31.7 1.0
C98 D:GXO402 5.0 33.9 1.0
O21 B:GXO402 5.0 30.8 1.0

Fluorine binding site 6 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 6 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:41.3
occ:1.00
 FA8 B:GXO402 0.0 41.3 1.0
CA7 B:GXO402 1.3 40.6 1.0
FA9 B:GXO402 2.1 39.9 1.0
FB0 B:GXO402 2.2 39.6 1.0
C98 B:GXO402 2.4 38.2 1.0
O97 B:GXO402 2.7 35.5 1.0
CA3 B:GXO402 2.9 32.1 1.0
CB B:ASP268 3.7 26.9 1.0
C99 B:GXO402 3.7 39.2 1.0
NH2 B:ARG223 3.8 69.0 1.0
C95 B:GXO402 3.9 29.9 1.0
CG2 B:VAL258 4.0 36.5 1.0
CB B:ALA256 4.0 24.1 1.0
CG B:ASP268 4.2 47.2 1.0
CZ B:ARG223 4.2 72.3 1.0
NE B:ARG223 4.3 54.5 1.0
O B:ALA257 4.5 27.7 1.0
OD1 B:ASP268 4.5 51.4 1.0
N93 B:GXO402 4.5 28.2 1.0
C B:ALA257 4.5 31.0 1.0
O B:HOH537 4.7 42.5 1.0
O96 B:GXO402 4.7 29.7 1.0
F1 B:GXO402 4.7 27.6 1.0
N B:VAL258 4.7 31.4 1.0
C B:ALA256 4.7 28.6 1.0
OD2 B:ASP268 4.7 50.9 1.0
O B:ALA256 4.8 27.9 1.0
N B:ALA257 4.8 24.8 1.0
CA B:VAL258 4.9 32.3 1.0
NH1 B:ARG223 4.9 54.4 1.0
CA B:ASP268 5.0 24.1 1.0

Fluorine binding site 7 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 7 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:39.9
occ:1.00
 FA9 B:GXO402 0.0 39.9 1.0
CA7 B:GXO402 1.3 40.6 1.0
FA8 B:GXO402 2.1 41.3 1.0
FB0 B:GXO402 2.1 39.6 1.0
C98 B:GXO402 2.4 38.2 1.0
O97 B:GXO402 2.6 35.5 1.0
C99 B:GXO402 2.9 39.2 1.0
O B:HOH537 3.1 42.5 1.0
CG2 B:VAL258 3.7 36.5 1.0
CA3 B:GXO402 3.7 32.1 1.0
NH2 B:ARG223 3.9 69.0 1.0
C95 B:GXO402 4.0 29.9 1.0
CA B:VAL258 4.1 32.3 1.0
CG1 B:VAL258 4.1 36.5 1.0
CB B:VAL258 4.2 36.6 1.0
O B:ALA257 4.3 27.7 1.0
CZ B:ARG223 4.4 72.3 1.0
N93 B:GXO402 4.5 28.2 1.0
N B:VAL258 4.6 31.4 1.0
C B:ALA257 4.6 31.0 1.0
NH1 B:ARG223 4.8 54.4 1.0
O96 B:GXO402 4.8 29.7 1.0

Fluorine binding site 8 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 8 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:39.6
occ:1.00
 FB0 B:GXO402 0.0 39.6 1.0
CA7 B:GXO402 1.3 40.6 1.0
FA9 B:GXO402 2.1 39.9 1.0
FA8 B:GXO402 2.2 41.3 1.0
C98 B:GXO402 2.4 38.2 1.0
NH2 B:ARG223 2.8 69.0 1.0
CA3 B:GXO402 2.8 32.1 1.0
C99 B:GXO402 2.9 39.2 1.0
O97 B:GXO402 3.5 35.5 1.0
CZ B:ARG223 3.8 72.3 1.0
NE B:ARG223 4.4 54.5 1.0
NH1 B:ARG223 4.6 54.4 1.0
C95 B:GXO402 4.8 29.9 1.0
O D:HOH530 4.9 54.0 1.0
CG2 B:VAL258 5.0 36.5 1.0

Fluorine binding site 9 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 9 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F402

b:30.2
occ:1.00
 F1 D:GXO402 0.0 30.2 1.0
C2 D:GXO402 1.4 27.1 1.0
C3 D:GXO402 2.3 27.0 1.0
C5 D:GXO402 2.3 28.0 1.0
O6 D:GXO402 2.6 33.3 1.0
O D:HOH530 2.8 54.0 1.0
CA3 D:GXO402 3.3 27.8 1.0
OD2 D:ASP268 3.5 31.9 1.0
C11 D:GXO402 3.6 25.4 1.0
C99 B:GXO402 3.6 39.2 1.0
C14 D:GXO402 3.6 27.6 1.0
NE D:ARG255 3.6 22.9 1.0
CB D:ALA256 3.9 28.4 1.0
CD D:ARG255 4.0 28.2 1.0
C7 D:GXO402 4.0 34.5 1.0
C13 D:GXO402 4.1 25.1 1.0
CG D:ASP268 4.1 36.6 1.0
CG D:ARG255 4.2 24.2 1.0
CZ D:ARG255 4.2 34.2 1.0
NH2 D:ARG255 4.6 20.7 1.0
O96 B:GXO402 4.7 29.7 1.0
OD1 D:ASP268 4.7 41.6 1.0
C98 D:GXO402 4.7 33.9 1.0
CB D:ASP268 4.8 28.3 1.0
C98 B:GXO402 4.8 38.2 1.0
C20 D:GXO402 4.9 30.6 1.0
FA8 D:GXO402 4.9 37.7 1.0
CA3 B:GXO402 4.9 32.1 1.0

Fluorine binding site 10 out of 16 in 7d5l

Go back to Fluorine Binding Sites List in 7d5l
Fluorine binding site 10 out of 16 in the Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Discovery of Bms-986144, A Third Generation, Pan Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F402

b:37.7
occ:1.00
 FA8 D:GXO402 0.0 37.7 1.0
CA7 D:GXO402 1.3 35.1 1.0
FA9 D:GXO402 2.1 33.1 1.0
FB0 D:GXO402 2.2 35.0 1.0
C98 D:GXO402 2.4 33.9 1.0
O97 D:GXO402 2.8 32.6 1.0
CA3 D:GXO402 2.9 27.8 1.0
NH2 D:ARG223 3.5 43.6 1.0
CG2 D:VAL258 3.7 33.2 1.0
C99 D:GXO402 3.7 33.2 1.0
CB D:ASP268 3.8 28.3 1.0
CZ D:ARG223 3.9 53.6 1.0
C95 D:GXO402 4.0 30.9 1.0
NE D:ARG223 4.1 41.9 1.0
CB D:ALA256 4.1 28.4 1.0
CG D:ASP268 4.3 36.6 1.0
OD1 D:ASP268 4.4 41.6 1.0
O D:ALA257 4.4 31.6 1.0
N D:VAL258 4.4 31.6 1.0
C D:ALA257 4.5 33.9 1.0
CA D:VAL258 4.5 30.5 1.0
O D:HOH531 4.6 30.6 1.0
O D:HOH530 4.7 54.0 1.0
N93 D:GXO402 4.7 28.8 1.0
NH1 D:ARG223 4.7 39.9 1.0
CB D:VAL258 4.7 33.2 1.0
C D:ALA256 4.8 30.1 1.0
O96 D:GXO402 4.8 31.7 1.0
O D:ALA256 4.8 29.2 1.0
N D:ALA257 4.9 27.1 1.0
F1 D:GXO402 4.9 30.2 1.0
OD2 D:ASP268 5.0 31.9 1.0

Reference:

L.Q.Sun, E.Mull, S.D'andrea, B.Zheng, S.Hiebert, E.Gillis, M.Bowsher, S.Kandhasamy, V.R.Baratam, S.Puttaswamy, N.Pulicharla, S.Vishwakrishnan, S.Reddy, R.Trivedi, S.Sinha, S.Sivaprasad, A.Rao, S.Desai, K.Ghosh, R.Anumula, A.Kumar, R.Rajamani, Y.K.Wang, H.Fang, A.Mathur, R.Rampulla, T.A.Zvyaga, K.Mosure, S.Jenkins, P.Falk, D.M.Tagore, C.Chen, K.Rendunchintala, J.Loy, N.A.Meanwell, F.Mcphee, P.M.Scola. Discovery of Bms-986144, A Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor For the Treatment of Hepatitis C Virus Infection. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 33226226
DOI: 10.1021/ACS.JMEDCHEM.0C01296
Page generated: Thu Dec 17 11:18:52 2020

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