Chlorine in PDB 6xcf: Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59

Enzymatic activity of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59

All present enzymatic activity of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59:
3.4.24.69;

Protein crystallography data

The structure of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59, PDB code: 6xcf was solved by M.A.Tararina, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.29 / 1.68
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.339, 66.245, 64.057, 90.00, 98.52, 90.00
R / Rfree (%) 15.9 / 19.9

Other elements in 6xcf:

The structure of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59 also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59 (pdb code 6xcf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59, PDB code: 6xcf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6xcf

Go back to Chlorine Binding Sites List in 6xcf
Chlorine binding site 1 out of 2 in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:43.5
occ:1.00
CL07 A:UZP601 0.0 43.5 1.0
C06 A:UZP601 1.8 44.5 1.0
C08 A:UZP601 2.7 47.4 1.0
C05 A:UZP601 2.8 33.2 1.0
C04 A:UZP601 3.1 35.3 1.0
NH1 A:ARG363 3.3 26.9 1.0
O A:HOH789 3.3 34.7 1.0
O A:HOH713 3.4 27.3 1.0
O A:HOH827 3.8 31.7 1.0
O01 A:UZP601 3.9 29.1 1.0
CE1 A:TYR366 4.0 24.6 1.0
C09 A:UZP601 4.0 46.9 1.0
OH A:TYR366 4.1 22.6 1.0
C12 A:UZP601 4.1 36.3 1.0
C13 A:UZP601 4.1 24.8 1.0
C02 A:UZP601 4.1 31.0 1.0
CZ A:TYR366 4.2 23.1 1.0
C03 A:UZP601 4.2 30.9 1.0
CE1 A:PHE194 4.2 38.0 1.0
OD2 A:ASP370 4.3 35.3 1.0
OD1 A:ASP370 4.3 30.3 1.0
O A:HOH786 4.3 38.2 1.0
O17 A:UZP601 4.4 23.2 1.0
CZ A:ARG363 4.4 24.3 1.0
O A:HOH796 4.4 35.1 1.0
C11 A:UZP601 4.5 40.4 1.0
NH2 A:ARG363 4.7 27.4 1.0
CG A:ASP370 4.7 32.3 1.0
C14 A:UZP601 4.7 27.5 1.0
CD1 A:TYR366 4.8 20.4 1.0
CD1 A:PHE194 4.9 38.7 1.0

Chlorine binding site 2 out of 2 in 6xcf

Go back to Chlorine Binding Sites List in 6xcf
Chlorine binding site 2 out of 2 in the Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the C. Botulinum Neurotoxin Serotype A Light Chain Protease in Complex with Noncovalent Inhibitor 59 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:56.3
occ:1.00
CL10 A:UZP601 0.0 56.3 1.0
C09 A:UZP601 1.8 46.9 1.0
C08 A:UZP601 2.7 47.4 1.0
C11 A:UZP601 2.7 40.4 1.0
CG1 A:VAL70 3.1 48.1 1.0
OD2 A:ASP370 3.7 35.3 1.0
CD1 A:ILE161 3.8 46.8 1.0
CB A:VAL70 4.0 49.4 1.0
C06 A:UZP601 4.0 44.5 1.0
C12 A:UZP601 4.0 36.3 1.0
O A:VAL70 4.1 51.2 1.0
CZ A:PHE194 4.4 36.0 1.0
O A:HOH857 4.5 46.9 1.0
C05 A:UZP601 4.5 33.2 1.0
CG A:ASP370 4.7 32.3 1.0
C A:VAL70 4.9 53.9 1.0
NE2 A:GLN162 4.9 51.2 1.0
O A:HOH786 4.9 38.2 1.0
CG2 A:VAL70 4.9 51.0 1.0
CG1 A:ILE161 5.0 43.0 1.0
CE1 A:PHE194 5.0 38.0 1.0

Reference:

L.Lin, M.E.Olson, T.Sugane, L.D.Turner, M.A.Tararina, A.L.Nielsen, E.K.Kurbanov, S.Pellett, E.A.Johnson, S.M.Cohen, K.N.Allen, K.D.Janda. Catch and Anchor Approach to Combat Both Toxicity and Longevity of Botulinum Toxin A. J.Med.Chem. V. 63 11100 2020.
ISSN: ISSN 0022-2623
PubMed: 32886509
DOI: 10.1021/ACS.JMEDCHEM.0C01006
Page generated: Sat Dec 12 14:35:22 2020

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