Chlorine in PDB 6bqj: Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)

Protein crystallography data

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16), PDB code: 6bqj 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) 24.73 / 1.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 88.440, 57.470, 89.830, 90.00, 115.00, 90.00
R / Rfree (%) 19.7 / 20.6

Other elements in 6bqj:

The structure of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) also contains other interesting chemical elements:

Fluorine (F) 6 atoms
Zinc (Zn) 3 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 16) (pdb code 6bqj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16), PDB code: 6bqj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6bqj

Go back to Chlorine Binding Sites List in 6bqj
Chlorine binding site 1 out of 3 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:40.3
occ:1.00
ZN A:ZN302 2.4 21.5 1.0
CB A:CYS99 3.6 21.1 1.0
N A:THR98 3.6 20.5 1.0
N A:CYS99 3.7 23.3 1.0
CG A:HIS149 3.8 20.8 1.0
SG A:CYS99 3.8 23.0 1.0
ND1 A:HIS149 3.8 23.4 1.0
SG A:CYS145 3.8 19.4 1.0
CA A:CYS97 3.9 18.2 1.0
CB A:HIS149 3.9 17.4 1.0
SG A:CYS97 4.1 22.5 1.0
CB A:ALA147 4.1 21.2 1.0
CB A:CYS97 4.2 19.1 1.0
CA A:CYS99 4.2 22.2 1.0
C A:CYS97 4.2 22.9 1.0
CD2 A:HIS149 4.3 23.8 1.0
CE1 A:HIS149 4.4 23.2 1.0
OG1 A:THR98 4.4 26.8 1.0
C A:THR98 4.5 26.7 1.0
CA A:THR98 4.6 21.4 1.0
NE2 A:HIS149 4.6 23.7 1.0
O A:PRO96 4.7 19.9 1.0

Chlorine binding site 2 out of 3 in 6bqj

Go back to Chlorine Binding Sites List in 6bqj
Chlorine binding site 2 out of 3 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:41.4
occ:1.00
ZN B:ZN302 2.3 23.9 1.0
N B:THR98 3.5 20.6 1.0
CB B:CYS99 3.5 23.2 1.0
N B:CYS99 3.6 24.3 1.0
SG B:CYS99 3.7 25.5 1.0
CA B:CYS97 3.8 18.7 1.0
SG B:CYS145 3.8 21.0 1.0
CG B:HIS149 3.9 22.9 1.0
ND1 B:HIS149 3.9 25.7 1.0
SG B:CYS97 4.0 24.4 1.0
CB B:HIS149 4.0 19.3 1.0
CB B:CYS97 4.1 20.0 1.0
C B:CYS97 4.1 23.1 1.0
CA B:CYS99 4.2 24.0 1.0
CB B:ALA147 4.3 22.4 1.0
OG1 B:THR98 4.3 24.3 1.0
CD2 B:HIS149 4.4 26.3 1.0
C B:THR98 4.4 28.4 1.0
CA B:THR98 4.5 21.7 1.0
CE1 B:HIS149 4.5 25.6 1.0
O B:PRO96 4.8 24.0 1.0
NE2 B:HIS149 4.8 26.0 1.0
N B:CYS97 5.0 18.5 1.0

Chlorine binding site 3 out of 3 in 6bqj

Go back to Chlorine Binding Sites List in 6bqj
Chlorine binding site 3 out of 3 in the Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hepatis C Virus Protease (NS3) Complexed with Tripeptidic Acyl Sulfonamide Inhibitor (Compound 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:43.5
occ:1.00
ZN C:ZN302 2.3 24.6 1.0
N C:THR98 3.5 24.4 1.0
CB C:CYS99 3.5 24.3 1.0
N C:CYS99 3.6 26.8 1.0
SG C:CYS99 3.7 26.6 1.0
CG C:HIS149 3.8 23.9 1.0
SG C:CYS145 3.8 23.2 1.0
CA C:CYS97 3.8 19.8 1.0
ND1 C:HIS149 3.9 26.2 1.0
CB C:HIS149 3.9 20.1 1.0
SG C:CYS97 4.0 25.2 1.0
CB C:CYS97 4.2 20.9 1.0
CA C:CYS99 4.2 25.7 1.0
C C:CYS97 4.2 26.0 1.0
OG1 C:THR98 4.3 30.0 1.0
CB C:ALA147 4.3 25.0 1.0
CD2 C:HIS149 4.3 26.7 1.0
CE1 C:HIS149 4.4 25.1 1.0
C C:THR98 4.4 30.2 1.0
CA C:THR98 4.5 25.6 1.0
NE2 C:HIS149 4.7 25.6 1.0
O C:PRO96 4.7 24.5 1.0
N C:CYS97 5.0 19.6 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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