Fluorine in PDB 6bqk: Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)

Protein crystallography data

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18), PDB code: 6bqk was solved by H.E.Klei, J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.20 / 1.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.650, 68.060, 61.460, 90.00, 109.58, 90.00
R / Rfree (%) 25.4 / 26.7

Other elements in 6bqk:

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) (pdb code 6bqk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18), PDB code: 6bqk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6bqk

Go back to Fluorine Binding Sites List in 6bqk
Fluorine binding site 1 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:30.3
occ:1.00
F42 A:Z1E301 0.0 30.3 1.0
C41 A:Z1E301 1.4 24.8 1.0
F43 A:Z1E301 2.2 27.2 1.0
C3 A:Z1E301 2.3 20.2 1.0
C2 A:Z1E301 3.2 16.2 1.0
O46 A:Z1E301 3.3 27.3 1.0
C44 A:Z1E301 3.4 21.5 1.0
C4 A:Z1E301 3.7 19.7 1.0
CG A:LYS136 3.7 22.9 1.0
CE A:LYS136 3.7 40.5 1.0
O25 A:Z1E301 3.7 9.4 1.0
CD A:LYS136 3.9 29.4 1.0
CA A:LYS136 3.9 14.7 1.0
N A:LYS136 4.1 14.2 1.0
N5 A:Z1E301 4.2 12.7 1.0
C A:LEU135 4.3 18.6 1.0
O A:LEU135 4.3 17.9 1.0
C9 A:Z1E301 4.3 9.4 1.0
N45 A:Z1E301 4.3 19.8 1.0
CB A:LYS136 4.4 17.3 1.0
CG2 A:ILE132 4.4 20.9 1.0
O A:ILE132 4.5 12.2 1.0
O23 A:Z1E301 4.6 13.9 1.0
C32 A:Z1E301 4.6 21.1 1.0
CD1 A:ILE132 4.7 31.8 1.0
CB A:LEU135 4.7 13.7 1.0
O48 A:Z1E301 4.8 24.5 1.0
NZ A:LYS136 4.8 47.7 1.0

Fluorine binding site 2 out of 4 in 6bqk

Go back to Fluorine Binding Sites List in 6bqk
Fluorine binding site 2 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:27.2
occ:1.00
F43 A:Z1E301 0.0 27.2 1.0
C41 A:Z1E301 1.4 24.8 1.0
F42 A:Z1E301 2.2 30.3 1.0
C3 A:Z1E301 2.4 20.2 1.0
CB A:LEU135 3.3 13.7 1.0
C4 A:Z1E301 3.3 19.7 1.0
CB A:ALA157 3.4 12.3 1.0
C2 A:Z1E301 3.8 16.2 1.0
CD1 A:ILE132 4.0 31.8 1.0
CZ A:PHE154 4.0 12.2 1.0
C A:LEU135 4.0 18.6 1.0
O A:LEU135 4.0 17.9 1.0
CD1 A:LEU135 4.2 20.2 1.0
O46 A:Z1E301 4.2 27.3 1.0
CA A:LEU135 4.3 13.2 1.0
O A:ILE132 4.3 12.2 1.0
CG A:LEU135 4.4 17.9 1.0
C44 A:Z1E301 4.4 21.5 1.0
N A:LYS136 4.4 14.2 1.0
N A:ALA157 4.4 9.7 1.0
CE2 A:PHE154 4.5 14.0 1.0
CA A:ALA157 4.5 10.9 1.0
O23 A:Z1E301 4.7 13.9 1.0
CG2 A:ILE132 4.9 20.9 1.0
CA A:LYS136 4.9 14.7 1.0
N5 A:Z1E301 4.9 12.7 1.0
C32 A:Z1E301 4.9 21.1 1.0
CE1 A:PHE154 5.0 11.3 1.0

Fluorine binding site 3 out of 4 in 6bqk

Go back to Fluorine Binding Sites List in 6bqk
Fluorine binding site 3 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:26.9
occ:1.00
F42 B:Z1E301 0.0 26.9 1.0
C41 B:Z1E301 1.4 22.7 1.0
F43 B:Z1E301 2.2 24.4 1.0
C3 B:Z1E301 2.3 17.9 1.0
C2 B:Z1E301 3.2 15.3 1.0
O46 B:Z1E301 3.3 27.3 1.0
C44 B:Z1E301 3.4 21.7 1.0
CG B:LYS136 3.7 21.9 1.0
C4 B:Z1E301 3.7 16.3 1.0
CE B:LYS136 3.7 49.7 1.0
O25 B:Z1E301 3.8 7.9 1.0
CD B:LYS136 3.9 34.3 1.0
CA B:LYS136 3.9 9.9 1.0
N B:LYS136 4.1 11.4 1.0
N5 B:Z1E301 4.2 9.9 1.0
C9 B:Z1E301 4.3 8.2 1.0
N45 B:Z1E301 4.3 21.3 1.0
C B:LEU135 4.3 14.8 1.0
CB B:LYS136 4.4 11.7 1.0
O B:LEU135 4.4 13.5 1.0
CG2 B:ILE132 4.4 22.5 1.0
O B:ILE132 4.5 15.7 1.0
O23 B:Z1E301 4.6 17.0 1.0
C33 B:Z1E301 4.7 18.9 1.0
CD1 B:ILE132 4.7 27.4 1.0
O48 B:Z1E301 4.8 23.9 1.0
NZ B:LYS136 4.9 57.1 1.0
CB B:LEU135 4.9 10.6 1.0
CB B:ALA157 5.0 10.9 1.0

Fluorine binding site 4 out of 4 in 6bqk

Go back to Fluorine Binding Sites List in 6bqk
Fluorine binding site 4 out of 4 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18)


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 Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:24.4
occ:1.00
F43 B:Z1E301 0.0 24.4 1.0
C41 B:Z1E301 1.4 22.7 1.0
F42 B:Z1E301 2.2 26.9 1.0
C3 B:Z1E301 2.4 17.9 1.0
CB B:ALA157 3.3 10.9 1.0
C4 B:Z1E301 3.3 16.3 1.0
CB B:LEU135 3.5 10.6 1.0
C2 B:Z1E301 3.8 15.3 1.0
CZ B:PHE154 3.9 9.8 1.0
CD1 B:ILE132 4.0 27.4 1.0
C B:LEU135 4.1 14.8 1.0
O B:LEU135 4.1 13.5 1.0
O46 B:Z1E301 4.2 27.3 1.0
CD1 B:LEU135 4.3 16.9 1.0
CA B:LEU135 4.3 10.1 1.0
O B:ILE132 4.4 15.7 1.0
C44 B:Z1E301 4.4 21.7 1.0
N B:LYS136 4.4 11.4 1.0
CE2 B:PHE154 4.4 11.0 1.0
N B:ALA157 4.5 9.4 1.0
CG B:LEU135 4.5 15.1 1.0
CA B:ALA157 4.5 10.3 1.0
O23 B:Z1E301 4.7 17.0 1.0
CG2 B:ILE132 4.9 22.5 1.0
CA B:LYS136 4.9 9.9 1.0
N5 B:Z1E301 4.9 9.9 1.0
CE1 B:PHE154 5.0 9.6 1.0
C33 B:Z1E301 5.0 18.9 1.0

Reference:

B.Zheng, S.V.D'andrea, L.Q.Sun, A.X.Wang, Y.Chen, P.Hrnciar, J.Friborg, P.Falk, D.Hernandez, F.Yu, A.K.Sheaffer, J.O.Knipe, K.Mosure, R.Rajamani, A.C.Good, K.Kish, J.Tredup, H.E.Klei, M.Paruchuri, A.Ng, Q.Gao, R.A.Rampulla, A.Mathur, N.A.Meanwell, F.Mcphee, P.M.Scola. Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of A Difluoromethyl Group As A Hydrogen-Bond Donor. Acs Med Chem Lett V. 9 143 2018.
ISSN: ISSN 1948-5875
PubMed: 29456803
DOI: 10.1021/ACSMEDCHEMLETT.7B00503
Page generated: Sun Dec 13 12:45:54 2020

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