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Chlorine in PDB 2yol: West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma

Enzymatic activity of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma

All present enzymatic activity of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma:
3.4.21.91; 3.6.1.15; 3.6.4.13;

Protein crystallography data

The structure of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma, PDB code: 2yol was solved by C.Haase, R.Hilgenfeld, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.77 / 3.20
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 118.700, 118.700, 66.300, 90.00, 90.00, 120.00
R / Rfree (%) 18.759 / 20.681

Other elements in 2yol:

The structure of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma also contains other interesting chemical elements:

Nickel (Ni) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma (pdb code 2yol). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma, PDB code: 2yol:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2yol

Go back to Chlorine Binding Sites List in 2yol
Chlorine binding site 1 out of 3 in the West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2069

b:58.9
occ:1.00
 N A:ILE60 3.5 46.3 1.0
CG2 A:THR1020 3.7 43.5 1.0
OD1 A:ASP59 3.7 50.1 1.0
NH2 A:ARG56 3.9 48.1 1.0
CG1 A:ILE60 4.1 45.1 1.0
CA A:ASP59 4.1 46.2 1.0
CB A:ASP59 4.2 46.6 1.0
CB A:ILE60 4.2 45.6 1.0
CG A:ASP59 4.3 48.2 1.0
CA A:GLY1021 4.3 39.9 1.0
C A:ASP59 4.3 46.3 1.0
CA A:ILE60 4.4 46.0 1.0
O A:ILE60 4.4 46.4 1.0
O A:THR1020 4.4 41.5 1.0
C A:THR1020 4.5 42.0 1.0
N A:GLY1021 4.5 40.9 1.0
CD1 A:ILE60 4.7 43.6 1.0
CB A:THR1020 4.7 43.3 1.0
C A:ILE60 4.8 46.4 1.0

Chlorine binding site 2 out of 3 in 2yol

Go back to Chlorine Binding Sites List in 2yol
Chlorine binding site 2 out of 3 in the West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2170

b:66.4
occ:1.00
 CLL A:EBN2170 0.0 66.4 1.0
CBK A:EBN2170 1.7 62.8 1.0
CBJ A:EBN2170 2.7 60.5 1.0
CBM A:EBN2170 2.7 62.9 1.0
CLN A:EBN2170 3.1 66.5 1.0
CBI A:EBN2170 3.9 59.4 1.0
CBO A:EBN2170 3.9 60.7 1.0
CBH A:EBN2170 4.4 59.3 1.0
CAH A:EBN2170 4.9 38.3 1.0
CB A:THR1132 4.9 42.3 1.0
CAG A:EBN2170 4.9 36.9 1.0

Chlorine binding site 3 out of 3 in 2yol

Go back to Chlorine Binding Sites List in 2yol
Chlorine binding site 3 out of 3 in the West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of West Nile Virus NS2B-NS3 Protease in Complex with 3,4- Dichlorophenylacetyl-Lys-Lys-Gcma within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2170

b:66.5
occ:1.00
 CLN A:EBN2170 0.0 66.5 1.0
CBM A:EBN2170 1.8 62.9 1.0
CBO A:EBN2170 2.8 60.7 1.0
CBK A:EBN2170 2.8 62.8 1.0
CLL A:EBN2170 3.1 66.4 1.0
OG1 A:THR1132 3.7 43.3 1.0
O A:EBN2170 3.8 47.7 1.0
CB A:THR1132 3.9 42.3 1.0
CBH A:EBN2170 4.0 59.3 1.0
CBJ A:EBN2170 4.1 60.5 1.0
CAH A:EBN2170 4.3 38.3 1.0
CG2 A:THR1132 4.5 42.2 1.0
CBI A:EBN2170 4.6 59.4 1.0
C A:EBN2170 5.0 47.1 1.0

Reference:

M.Z.Hammamy, C.Haase, M.Hammami, R.Hilgenfeld, T.Steinmetzer. Development and Characterization of New Peptidomimetic Inhibitors of the West Nile Virus NS2B-NS3 Protease. Chemmedchem V. 8 231 2013.
ISSN: ISSN 1860-7179
PubMed: 23307694
DOI: 10.1002/CMDC.201200497
Page generated: Sat Jul 20 15:15:03 2024

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