Atomistry » Zinc » PDB 6bml-6bvd » 6bqk
Atomistry »
  Zinc »
    PDB 6bml-6bvd »
      6bqk »

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

Last articles

Zn in 7NN0
Zn in 7NIO
Zn in 7LUP
Zn in 7M1Y
Zn in 7LO4
Zn in 7KWO
Zn in 7KJY
Zn in 7KCQ
Zn in 7KC2
Zn in 7KCB
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy