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Chlorine in PDB 2ima: Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate

Enzymatic activity of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate

All present enzymatic activity of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate:
3.4.24.69;

Protein crystallography data

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate, PDB code: 2ima was solved by N.R.Silvaggi, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.94
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.445, 67.257, 98.194, 90.00, 106.53, 90.00
R / Rfree (%) 18.9 / 23.7

Other elements in 2ima:

The structure of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate (pdb code 2ima). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate, PDB code: 2ima:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2ima

Go back to Chlorine Binding Sites List in 2ima
Chlorine binding site 1 out of 4 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:54.4
occ:1.00
 CL8 A:GB4600 0.0 54.4 1.0
C6 A:GB4600 1.8 53.3 1.0
C5 A:GB4600 2.7 53.2 1.0
C1 A:GB4600 2.8 53.3 1.0
NH1 A:ARG363 3.0 36.3 1.0
C9 A:GB4600 3.1 53.9 1.0
CD1 A:PHE369 3.5 40.6 1.0
CE1 A:PHE369 3.5 41.5 1.0
CZ A:ARG363 3.6 36.2 1.0
C4 A:GB4600 4.0 53.6 1.0
O A:HOH1414 4.0 43.5 1.0
C2 A:GB4600 4.0 54.2 1.0
CE2 A:TYR366 4.1 29.0 1.0
CZ A:TYR366 4.1 30.8 1.0
CZ A:PHE194 4.1 34.6 1.0
O A:TYR366 4.1 33.9 1.0
NE A:ARG363 4.2 34.5 1.0
OH A:TYR366 4.2 32.3 1.0
NH2 A:ARG363 4.3 36.8 1.0
CE1 A:PHE194 4.3 33.3 1.0
C10 A:GB4600 4.4 53.8 1.0
CG A:PHE369 4.5 39.7 1.0
CZ A:PHE369 4.5 41.0 1.0
C3 A:GB4600 4.5 54.3 1.0
CD2 A:TYR366 4.6 27.4 1.0
CE1 A:TYR366 4.7 31.9 1.0
CE2 A:PHE194 4.8 34.6 1.0
O12 A:GB4600 4.8 53.6 1.0

Chlorine binding site 2 out of 4 in 2ima

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Chlorine binding site 2 out of 4 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl600

b:52.4
occ:1.00
 CL7 A:GB4600 0.0 52.4 1.0
C4 A:GB4600 1.8 53.6 1.0
C5 A:GB4600 2.7 53.2 1.0
C3 A:GB4600 2.8 54.3 1.0
CB A:PHE194 3.6 33.2 1.0
CG A:PHE194 3.7 34.3 1.0
CD1 A:ILE161 4.0 42.1 1.0
C6 A:GB4600 4.0 53.3 1.0
CD1 A:PHE194 4.1 35.4 1.0
C2 A:GB4600 4.1 54.2 1.0
CB A:VAL70 4.1 45.2 1.0
CD2 A:PHE194 4.2 33.9 1.0
CE2 A:PHE369 4.2 41.8 1.0
CD2 A:PHE369 4.2 42.6 1.0
C1 A:GB4600 4.6 53.3 1.0
CB A:ILE161 4.8 40.8 1.0
CZ A:PHE369 4.8 41.0 1.0
O A:ASP370 4.8 42.2 1.0
CG A:PHE369 4.8 39.7 1.0
CE1 A:PHE194 4.8 33.3 1.0
CE2 A:PHE194 4.9 34.6 1.0
CG1 A:ILE161 4.9 41.5 1.0

Chlorine binding site 3 out of 4 in 2ima

Go back to Chlorine Binding Sites List in 2ima
Chlorine binding site 3 out of 4 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:51.8
occ:1.00
 CL8 B:GB4600 0.0 51.8 1.0
C6 B:GB4600 1.8 50.7 1.0
C5 B:GB4600 2.7 50.8 1.0
C1 B:GB4600 2.8 51.1 1.0
NH2 B:ARG363 3.0 31.2 1.0
C9 B:GB4600 3.1 51.1 1.0
CE1 B:PHE369 3.5 45.1 1.0
CD1 B:PHE369 3.7 43.3 1.0
CZ B:ARG363 3.7 34.2 1.0
O B:TYR366 3.9 36.5 1.0
C4 B:GB4600 4.0 51.0 1.0
CE2 B:TYR366 4.0 34.3 1.0
C2 B:GB4600 4.1 51.6 1.0
CZ B:TYR366 4.1 34.5 1.0
O B:HOH1081 4.1 29.0 1.0
OH B:TYR366 4.2 36.0 1.0
NE B:ARG363 4.3 31.0 1.0
CZ B:PHE369 4.3 44.4 1.0
CZ B:PHE194 4.3 34.7 1.0
C10 B:GB4600 4.4 51.0 1.0
CE1 B:PHE194 4.4 34.4 1.0
CD2 B:TYR366 4.5 34.0 1.0
CG B:PHE369 4.5 42.0 1.0
NH1 B:ARG363 4.5 33.0 1.0
C3 B:GB4600 4.5 51.6 1.0
CE1 B:TYR366 4.6 34.7 1.0
O12 B:GB4600 4.7 50.7 1.0
CE2 B:PHE369 5.0 44.2 1.0

Chlorine binding site 4 out of 4 in 2ima

Go back to Chlorine Binding Sites List in 2ima
Chlorine binding site 4 out of 4 in the Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Clostridium Botulinum Neurotoxin Serotype A Light Chain Inhibited By 2,4-Dichlorocinnamic Hydroxamate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl600

b:51.2
occ:1.00
 CL7 B:GB4600 0.0 51.2 1.0
C4 B:GB4600 1.8 51.0 1.0
C5 B:GB4600 2.7 50.8 1.0
C3 B:GB4600 2.8 51.6 1.0
CG2 B:VAL70 3.3 43.8 1.0
CB B:PHE194 3.5 32.8 1.0
CG B:PHE194 3.7 32.9 1.0
CD1 B:ILE161 3.8 41.7 1.0
CD1 B:PHE194 3.9 36.3 1.0
CD2 B:PHE369 3.9 43.9 1.0
C6 B:GB4600 4.0 50.7 1.0
CE2 B:PHE369 4.0 44.2 1.0
C2 B:GB4600 4.1 51.6 1.0
CG1 B:VAL70 4.1 45.8 1.0
CD2 B:PHE194 4.3 33.7 1.0
CB B:VAL70 4.3 43.8 1.0
CG1 B:ILE161 4.4 40.2 1.0
O B:ASP370 4.5 42.7 1.0
CG B:PHE369 4.6 42.0 1.0
C1 B:GB4600 4.6 51.1 1.0
CE1 B:PHE194 4.6 34.4 1.0
O B:VAL70 4.8 44.2 1.0
CZ B:PHE369 4.8 44.4 1.0
CB B:ILE161 5.0 40.5 1.0
CE2 B:PHE194 5.0 34.3 1.0

Reference:

N.R.Silvaggi, G.E.Boldt, M.S.Hixon, J.P.Kennedy, S.Tzipori, K.D.Janda, K.N.Allen. Structures of Clostridium Botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility. Chem.Biol. V. 14 533 2007.
ISSN: ISSN 1074-5521
PubMed: 17524984
DOI: 10.1016/J.CHEMBIOL.2007.03.014
Page generated: Sat Jul 20 08:19:45 2024

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