Chlorine 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:

Fluorine (F) 4 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6bqk

Go back to Chlorine Binding Sites List in 6bqk
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl301

b:35.5
occ:1.00
CL1 A:Z1E301 0.0 35.5 1.0
C29 A:Z1E301 1.7 23.9 1.0
C24 A:Z1E301 2.7 19.0 1.0
C28 A:Z1E301 2.7 18.3 1.0
OD2 A:ASP168 3.2 48.5 1.0
NE A:ARG155 3.5 22.4 1.0
C39 A:Z1E301 3.6 20.8 1.0
CZ A:ARG155 3.9 41.0 1.0
CD A:ARG155 3.9 15.5 1.0
C27 A:Z1E301 4.0 17.4 1.0
C14 A:Z1E301 4.0 14.9 1.0
CG A:ASP168 4.2 40.6 1.0
NH2 A:ARG155 4.2 29.8 1.0
CG A:ARG155 4.5 13.6 1.0
C19 A:Z1E301 4.5 16.8 1.0
CB A:ALA156 4.6 10.6 1.0
NH1 A:ARG155 4.6 16.4 1.0
CB A:ASP168 4.8 12.9 1.0
OD1 A:ASP168 4.9 44.8 1.0

Chlorine binding site 2 out of 2 in 6bqk

Go back to Chlorine Binding Sites List in 6bqk
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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
B:Cl301

b:37.0
occ:1.00
CL1 B:Z1E301 0.0 37.0 1.0
C29 B:Z1E301 1.7 26.5 1.0
C24 B:Z1E301 2.7 21.5 1.0
C28 B:Z1E301 2.7 20.4 1.0
OD2 B:ASP168 3.2 40.0 1.0
NE B:ARG155 3.5 21.3 1.0
C39 B:Z1E301 3.6 27.7 1.0
CZ B:ARG155 3.9 39.6 1.0
C27 B:Z1E301 4.0 18.0 1.0
C14 B:Z1E301 4.0 17.2 1.0
NH2 B:ARG155 4.0 28.9 1.0
CD B:ARG155 4.1 13.8 1.0
CG B:ASP168 4.2 36.1 1.0
CB B:ALA156 4.5 7.4 1.0
C19 B:Z1E301 4.5 18.4 1.0
CG B:ARG155 4.6 10.6 1.0
NH1 B:ARG155 4.7 27.1 1.0
CB B:ASP168 4.8 15.5 1.0
OD1 B:ASP168 5.0 39.0 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: Sat Dec 12 12:47:08 2020

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