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Zinc in PDB 2fm2: Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211

Protein crystallography data

The structure of Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211, PDB code: 2fm2 was solved by M.Yi, X.Tong, A.Skelton, R.Chase, T.Chen, A.Prongay, S.L.Bogen, A.K.Saksena, F.G.Njoroge, R.L.Veselenak, R.B.Pyles, N.Bourne, B.A.Malcolm, S.M.Lemon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.70
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 224.909, 224.909, 75.402, 90.00, 90.00, 120.00
R / Rfree (%) 18.5 / 26

Zinc Binding Sites:

The binding sites of Zinc atom in the Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211 (pdb code 2fm2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211, PDB code: 2fm2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 2fm2

Go back to Zinc Binding Sites List in 2fm2
Zinc binding site 1 out of 2 in the Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn200

b:47.2
occ:1.00
O A:HOH306 1.5 19.5 1.0
SG A:CYS97 2.0 37.6 1.0
SG A:CYS99 2.2 42.3 1.0
SG A:CYS145 2.3 33.9 1.0
CB A:CYS99 3.3 41.5 1.0
CB A:CYS145 3.4 32.7 1.0
CB A:CYS97 3.4 41.2 1.0
N A:THR98 3.7 47.3 1.0
N A:CYS99 3.7 48.8 1.0
CA A:CYS97 3.8 40.9 1.0
CA A:CYS99 4.0 43.3 1.0
C A:CYS97 4.1 45.3 1.0
C A:THR98 4.3 51.2 1.0
CB A:HIS149 4.3 21.6 1.0
CB A:ALA147 4.3 29.8 1.0
CA A:THR98 4.6 47.5 1.0
C A:CYS99 4.7 42.9 1.0
CG A:HIS149 4.8 22.4 1.0
CA A:CYS145 4.8 32.2 1.0
N A:GLY100 4.9 41.3 1.0
CD2 A:HIS149 5.0 29.5 1.0

Zinc binding site 2 out of 2 in 2fm2

Go back to Zinc Binding Sites List in 2fm2
Zinc binding site 2 out of 2 in the Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Hcv NS3-4A Protease Domain Complexed with A Ketoamide Inhibitor, SCH446211 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn201

b:45.4
occ:1.00
O C:HOH305 1.6 16.2 1.0
SG C:CYS99 2.0 37.6 1.0
SG C:CYS145 2.1 31.9 1.0
SG C:CYS97 2.1 25.1 1.0
CB C:CYS145 3.3 24.8 1.0
CB C:CYS99 3.4 27.6 1.0
CB C:CYS97 3.4 22.7 1.0
N C:CYS99 3.6 35.5 1.0
N C:THR98 3.8 34.4 1.0
CA C:CYS97 3.9 29.2 1.0
CA C:CYS99 4.1 34.8 1.0
CB C:HIS149 4.3 20.4 1.0
C C:CYS97 4.3 32.0 1.0
CB C:ALA147 4.5 16.1 1.0
C C:THR98 4.6 40.1 1.0
CA C:CYS145 4.7 24.1 1.0
CG C:HIS149 4.7 22.4 1.0
C C:CYS99 4.8 39.4 1.0
ND1 C:HIS149 4.8 21.7 1.0
CA C:THR98 4.8 37.6 1.0
N C:GLY100 4.9 41.5 1.0
N C:ALA147 4.9 25.4 1.0

Reference:

M.Yi, X.Tong, A.Skelton, R.Chase, T.Chen, A.Prongay, S.L.Bogen, A.K.Saksena, F.G.Njoroge, R.L.Veselenak, R.B.Pyles, N.Bourne, B.A.Malcolm, S.M.Lemon. Mutations Conferring Resistance to SCH6, A Novel Hepatitis C Virus NS3/4A Protease Inhibitor. Reduced Rna Replication Fitness and Partial Rescue By Second-Site Mutations J.Biol.Chem. V. 281 8205 2006.
ISSN: ISSN 0021-9258
PubMed: 16352601
DOI: 10.1074/JBC.M510246200
Page generated: Wed Dec 16 03:28:24 2020

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