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Zinc 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
Chlorine (Cl) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 3 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 6bqj

Go back to Zinc Binding Sites List in 6bqj
Zinc 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 Zinc with other atoms in the Zn 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:Zn302

b:21.5
occ:1.00
SG A:CYS97 2.3 22.5 1.0
SG A:CYS145 2.3 19.4 1.0
SG A:CYS99 2.4 23.0 1.0
CL A:CL303 2.4 40.3 1.0
CB A:CYS145 3.1 16.4 1.0
CB A:CYS97 3.1 19.1 1.0
CB A:CYS99 3.3 21.1 1.0
N A:CYS99 3.7 23.3 1.0
CA A:CYS97 3.7 18.2 1.0
N A:THR98 4.0 20.5 1.0
CA A:CYS99 4.1 22.2 1.0
C A:CYS97 4.2 22.9 1.0
CB A:HIS149 4.3 17.4 1.0
CA A:CYS145 4.5 16.2 1.0
CB A:ALA147 4.6 21.2 1.0
C A:THR98 4.8 26.7 1.0
C A:CYS99 4.8 25.6 1.0
N A:GLY100 4.9 22.9 1.0
O A:HOH441 4.9 35.7 1.0
CG A:HIS149 4.9 20.8 1.0
N A:ALA147 5.0 19.1 1.0

Zinc binding site 2 out of 3 in 6bqj

Go back to Zinc Binding Sites List in 6bqj
Zinc 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 Zinc with other atoms in the Zn 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:Zn302

b:23.9
occ:1.00
CL B:CL303 2.3 41.4 1.0
SG B:CYS145 2.3 21.0 1.0
SG B:CYS97 2.3 24.4 1.0
SG B:CYS99 2.4 25.5 1.0
CB B:CYS145 3.0 18.2 1.0
CB B:CYS97 3.2 20.0 1.0
CB B:CYS99 3.3 23.2 1.0
N B:CYS99 3.7 24.3 1.0
CA B:CYS97 3.7 18.7 1.0
N B:THR98 4.1 20.6 1.0
CA B:CYS99 4.1 24.0 1.0
C B:CYS97 4.2 23.1 1.0
CB B:HIS149 4.3 19.3 1.0
CA B:CYS145 4.5 17.8 1.0
CB B:ALA147 4.7 22.4 1.0
C B:THR98 4.8 28.4 1.0
C B:CYS99 4.8 29.4 1.0
N B:GLY100 4.9 25.9 1.0
CG B:HIS149 4.9 22.9 1.0

Zinc binding site 3 out of 3 in 6bqj

Go back to Zinc Binding Sites List in 6bqj
Zinc 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 Zinc with other atoms in the Zn 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:Zn302

b:24.6
occ:1.00
SG C:CYS145 2.3 23.2 1.0
SG C:CYS97 2.3 25.2 1.0
CL C:CL303 2.3 43.5 1.0
SG C:CYS99 2.4 26.6 1.0
CB C:CYS145 3.0 20.3 1.0
CB C:CYS97 3.2 20.9 1.0
CB C:CYS99 3.4 24.3 1.0
N C:CYS99 3.7 26.8 1.0
CA C:CYS97 3.7 19.8 1.0
N C:THR98 4.1 24.4 1.0
CA C:CYS99 4.1 25.7 1.0
C C:CYS97 4.3 26.0 1.0
CB C:HIS149 4.3 20.1 1.0
CA C:CYS145 4.5 20.2 1.0
CB C:ALA147 4.7 25.0 1.0
C C:THR98 4.8 30.2 1.0
C C:CYS99 4.8 31.5 1.0
N C:GLY100 4.9 28.5 1.0
CG C:HIS149 4.9 23.9 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: Wed Dec 16 11:33:00 2020

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