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Zinc 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
Chlorine (Cl) 2 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 18) (pdb code 6bqk). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 6bqk

Go back to Zinc Binding Sites List in 6bqk
Zinc 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 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 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:33.8
occ:1.00
SG A:CYS145 2.3 18.9 1.0
SG A:CYS97 2.4 28.9 1.0
SG A:CYS99 2.6 49.4 1.0
ND1 A:HIS149 3.1 24.5 1.0
CB A:CYS145 3.2 14.0 1.0
CB A:CYS97 3.3 25.0 1.0
CG A:HIS149 3.9 21.8 1.0
CB A:HIS149 3.9 17.3 1.0
CA A:CYS97 4.0 25.4 1.0
CB A:CYS99 4.0 44.8 1.0
CE1 A:HIS149 4.1 24.2 1.0
N A:CYS99 4.1 42.9 1.0
N A:THR98 4.4 34.5 1.0
CB A:ALA147 4.5 21.0 1.0
CA A:CYS99 4.6 43.3 1.0
C A:CYS97 4.6 34.2 1.0
CA A:CYS145 4.6 11.9 1.0
N A:HIS149 4.9 15.0 1.0
CA A:HIS149 4.9 15.0 1.0

Zinc binding site 2 out of 2 in 6bqk

Go back to Zinc Binding Sites List in 6bqk
Zinc 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 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 18) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn302

b:32.9
occ:1.00
SG B:CYS145 2.3 18.7 1.0
SG B:CYS97 2.4 30.9 1.0
SG B:CYS99 2.4 52.3 1.0
ND1 B:HIS149 3.0 24.7 1.0
CB B:CYS145 3.1 13.9 1.0
CB B:CYS99 3.2 47.5 1.0
CB B:CYS97 3.3 27.5 1.0
CG B:HIS149 3.9 22.1 1.0
CB B:HIS149 3.9 18.1 1.0
N B:CYS99 3.9 46.0 1.0
CA B:CYS97 4.0 28.3 1.0
CE1 B:HIS149 4.0 24.3 1.0
CA B:CYS99 4.2 46.0 1.0
N B:THR98 4.3 39.9 1.0
CB B:ALA147 4.5 23.4 1.0
C B:CYS97 4.6 38.1 1.0
CA B:CYS145 4.6 11.9 1.0
N B:HIS149 4.9 15.7 1.0
CA B:HIS149 4.9 16.4 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 11:33:02 2020

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