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Chlorine in PDB 5v8p: Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain

Enzymatic activity of Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain

All present enzymatic activity of Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain:
3.4.24.69;

Protein crystallography data

The structure of Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain, PDB code: 5v8p was solved by K.N.Allen, N.R.Silvaggi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.33 / 2.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.172, 67.327, 98.140, 90.00, 105.60, 90.00
R / Rfree (%) 20.2 / 25.2

Other elements in 5v8p:

The structure of Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain (pdb code 5v8p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain, PDB code: 5v8p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5v8p

Go back to Chlorine Binding Sites List in 5v8p
Chlorine binding site 1 out of 2 in the Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:94.3
occ:1.00
CL0 A:90G502 0.0 94.3 1.0
C6 A:90G502 1.8 92.8 1.0
C1 A:90G502 2.8 92.0 1.0
C5 A:90G502 2.8 91.8 1.0
HD3 A:LYS371 3.1 0.1 1.0
HA A:LYS371 3.2 0.7 1.0
HD2 A:LYS371 3.3 0.1 1.0
HD2 A:PHE369 3.3 0.6 1.0
O A:ASP370 3.6 91.5 1.0
CD A:LYS371 3.7 88.4 1.0
HB3 A:PHE194 3.8 68.4 1.0
HG23 A:VAL70 3.8 96.8 1.0
HB2 A:PHE369 3.9 0.8 1.0
HG22 A:VAL373 3.9 70.9 1.0
HD1 A:PHE194 4.0 74.6 1.0
HE3 A:LYS371 4.0 0.6 1.0
C2 A:90G502 4.1 90.8 1.0
C4 A:90G502 4.1 90.6 1.0
CD2 A:PHE369 4.1 0.2 1.0
CD1 A:PHE194 4.1 62.1 1.0
CA A:LYS371 4.1 88.0 1.0
H A:ALA372 4.2 95.7 1.0
HG21 A:VAL70 4.2 96.8 1.0
HG23 A:VAL373 4.3 70.9 1.0
CG A:PHE194 4.3 60.1 1.0
CG2 A:VAL70 4.4 80.6 1.0
HG22 A:VAL70 4.4 96.8 1.0
CE A:LYS371 4.4 88.8 1.0
C A:ASP370 4.4 93.4 1.0
CB A:PHE194 4.5 57.0 1.0
CG2 A:VAL373 4.5 59.0 1.0
O A:ALA372 4.6 66.2 1.0
C3 A:90G502 4.6 90.2 1.0
N A:ALA372 4.6 79.7 1.0
HA A:PHE194 4.6 64.6 1.0
CE1 A:PHE194 4.7 63.0 1.0
HZ1 A:LYS371 4.7 0.2 1.0
HB2 A:LYS371 4.7 1.0 1.0
N A:LYS371 4.7 91.4 1.0
CB A:PHE369 4.7 0.5 1.0
HE2 A:PHE369 4.8 0.7 1.0
HG21 A:VAL373 4.8 70.9 1.0
CB A:LYS371 4.9 90.8 1.0
C A:LYS371 4.9 85.6 1.0
CG A:PHE369 4.9 0.2 1.0
HE1 A:PHE194 4.9 75.7 1.0
H A:GLY195 4.9 65.9 1.0
CE2 A:PHE369 4.9 0.1 1.0
CG A:LYS371 4.9 91.3 1.0

Chlorine binding site 2 out of 2 in 5v8p

Go back to Chlorine Binding Sites List in 5v8p
Chlorine binding site 2 out of 2 in the Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecule Inhibitor Abs-143 Bound to the Botulinum Neurotoxin Serotype A Light Chain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:69.7
occ:1.00
CL0 B:90G501 0.0 69.7 1.0
C6 B:90G501 1.8 66.0 1.0
HG11 B:VAL70 2.7 88.2 1.0
C5 B:90G501 2.8 63.9 1.0
C1 B:90G501 2.8 64.2 1.0
HA B:LYS371 2.9 94.8 1.0
HG21 B:VAL70 3.2 90.0 1.0
HD1 B:PHE194 3.2 62.3 1.0
HG22 B:VAL373 3.3 57.7 1.0
O B:ASP370 3.4 81.9 1.0
CG1 B:VAL70 3.5 73.5 1.0
HG13 B:VAL70 3.6 88.2 1.0
HB3 B:PHE194 3.6 60.4 1.0
CD1 B:PHE194 3.8 51.9 1.0
CA B:LYS371 3.8 78.9 1.0
CG2 B:VAL70 3.9 75.0 1.0
HB3 B:PHE369 3.9 99.4 1.0
HG22 B:VAL70 4.0 90.0 1.0
C4 B:90G501 4.0 62.5 1.0
O B:ALA372 4.1 59.9 1.0
C2 B:90G501 4.1 63.0 1.0
CG2 B:VAL373 4.1 48.1 1.0
HG23 B:VAL373 4.1 57.7 1.0
C B:LYS371 4.1 75.9 1.0
HG12 B:VAL70 4.2 88.2 1.0
CB B:VAL70 4.3 74.7 1.0
HD12 B:ILE161 4.3 62.9 1.0
C B:ASP370 4.4 82.6 1.0
HG21 B:VAL373 4.4 57.7 1.0
N B:ALA372 4.4 72.7 1.0
CG B:PHE194 4.5 50.8 1.0
H B:ALA372 4.5 87.2 1.0
CB B:PHE194 4.5 50.3 1.0
HE1 B:PHE194 4.5 62.6 1.0
CE1 B:PHE194 4.5 52.1 1.0
HB B:VAL70 4.5 89.7 1.0
C3 B:90G501 4.6 61.9 1.0
HB2 B:LYS371 4.6 97.5 1.0
N B:LYS371 4.6 81.6 1.0
CB B:PHE369 4.6 82.8 1.0
O B:LYS371 4.7 78.5 1.0
C B:ALA372 4.7 61.3 1.0
HB2 B:PHE369 4.7 99.4 1.0
CB B:LYS371 4.7 81.2 1.0
HG23 B:VAL70 4.7 90.0 1.0
CG B:PHE369 4.8 83.3 1.0
HB3 B:LYS371 4.8 97.5 1.0
HA B:PHE194 4.9 58.4 1.0

Reference:

A.R.Jacobson, M.Adler, N.R.Silvaggi, K.N.Allen, G.M.Smith, R.A.Fredenburg, R.L.Stein, J.B.Park, X.Feng, C.B.Shoemaker, S.S.Deshpande, M.C.Goodnough, C.J.Malizio, E.A.Johnson, S.Pellett, W.H.Tepp, S.Tzipori. Small Molecule Metalloprotease Inhibitor with in Vitro, Ex Vivo and in Vivo Efficacy Against Botulinum Neurotoxin Serotype A. Toxicon V. 137 36 2017.
ISSN: ISSN 1879-3150
PubMed: 28698055
DOI: 10.1016/J.TOXICON.2017.06.016
Page generated: Sat Dec 12 12:33:37 2020

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