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Chlorine in PDB 1zkw: Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain

Enzymatic activity of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain

All present enzymatic activity of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain:
3.4.24.69;

Protein crystallography data

The structure of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain, PDB code: 1zkw was solved by R.Agarwal, T.Binz, S.Swaminathan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.35 / 2.17
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.581, 144.458, 82.706, 90.00, 90.00, 90.00
R / Rfree (%) 23.8 / 28

Other elements in 1zkw:

The structure of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain (pdb code 1zkw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain, PDB code: 1zkw:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 1zkw

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Chlorine binding site 1 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl575

b:33.0
occ:1.00
 CD A:ARG401 3.4 38.9 1.0
NH1 A:ARG401 3.5 34.8 1.0
O A:HOH593 3.7 24.9 1.0
N A:ILE398 3.7 30.1 1.0
CA A:PRO397 4.0 29.7 1.0
NE A:ARG401 4.3 38.5 1.0
CZ A:ARG401 4.3 38.5 1.0
CB A:PRO397 4.4 29.4 1.0
C A:PRO397 4.4 30.8 1.0
CB A:ARG401 4.4 36.2 1.0
CG A:ARG401 4.4 38.5 1.0
CE1 A:PHE357 4.5 24.1 1.0
CD1 A:PHE357 4.5 23.2 1.0
CB A:ILE398 4.7 30.9 1.0
CA A:ILE398 4.7 30.9 1.0
O A:ILE398 4.8 32.2 1.0
CG1 A:ILE398 4.9 30.5 1.0

Chlorine binding site 2 out of 7 in 1zkw

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Chlorine binding site 2 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl576

b:46.3
occ:1.00
 NZ A:LYS224 3.5 22.1 1.0
N A:ASN163 3.9 29.8 1.0
CE A:MET171 3.9 42.0 1.0
CA A:SER162 4.1 27.7 1.0
CD A:LYS224 4.3 19.8 1.0
CB A:SER162 4.3 28.0 1.0
C A:SER162 4.5 27.8 1.0
OD1 A:ASN163 4.5 30.5 1.0
CE A:LYS224 4.5 20.1 1.0
O A:ASN163 4.8 30.8 1.0
CB A:ASN163 4.9 28.5 1.0
CA A:ASN163 4.9 30.0 1.0
O A:SER161 5.0 23.6 1.0
SD A:MET171 5.0 44.7 1.0

Chlorine binding site 3 out of 7 in 1zkw

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Chlorine binding site 3 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl578

b:52.9
occ:1.00
 NH2 A:ARG393 3.2 45.1 1.0
CZ A:ARG393 4.0 46.2 1.0
NE A:ARG393 4.1 44.4 1.0

Chlorine binding site 4 out of 7 in 1zkw

Go back to Chlorine Binding Sites List in 1zkw
Chlorine binding site 4 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl579

b:47.4
occ:1.00
 CA A:GLY126 3.7 32.4 1.0
N A:ASP127 3.7 31.6 1.0
NE2 A:HIS124 3.7 41.5 1.0
O A:HOH612 3.8 27.7 1.0
C A:GLY126 4.2 31.5 1.0
CD2 A:LEU166 4.5 28.0 1.0
OD2 A:ASP127 4.5 38.6 1.0
CE1 A:HIS124 4.6 41.0 1.0
CD2 A:HIS124 4.7 40.0 1.0
CG A:ASP127 4.8 35.9 1.0
CD1 A:LEU166 4.8 30.5 1.0
CB A:ASP127 4.8 35.0 1.0
N A:GLY126 4.8 33.3 1.0
CA A:ASP127 4.8 32.4 1.0

Chlorine binding site 5 out of 7 in 1zkw

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Chlorine binding site 5 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl580

b:46.9
occ:1.00
 N A:SER264 3.7 37.1 1.0
OG A:SER264 4.0 44.7 1.0
CA A:THR263 4.1 36.7 1.0
CB A:SER264 4.4 39.6 1.0
CB A:THR263 4.4 36.3 1.0
C A:THR263 4.4 37.0 1.0
CA A:SER264 4.7 39.0 1.0

Chlorine binding site 6 out of 7 in 1zkw

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Chlorine binding site 6 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl581

b:43.8
occ:1.00
 O A:HOH738 3.3 21.6 1.0
ND2 A:ASN361 3.5 21.5 1.0
NH1 A:ARG81 4.0 16.4 1.0
CG A:ASN361 4.3 20.6 1.0
OD1 A:ASN361 4.3 23.2 1.0
CB A:LEU363 4.4 14.3 1.0
CD1 A:LEU363 4.5 10.3 1.0

Chlorine binding site 7 out of 7 in 1zkw

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Chlorine binding site 7 out of 7 in the Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of ARG347ALA Mutant of Botulinum Neurotoxin E Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl577

b:53.8
occ:1.00
 ND2 B:ASN364 3.4 41.5 1.0
CB B:ASN361 4.0 40.7 1.0
ND2 B:ASN361 4.2 46.6 1.0
CG B:ASN361 4.4 43.2 1.0
CG B:ASN364 4.4 38.5 1.0
CB B:ASN364 4.5 37.8 1.0

Reference:

R.Agarwal, T.Binz, S.Swaminathan. Analysis of Active Site Residues of Botulinum Neurotoxin E By Mutational, Functional, and Structural Studies: GLU335GLN Is An Apoenzyme. Biochemistry V. 44 8291 2005.
ISSN: ISSN 0006-2960
PubMed: 15938619
DOI: 10.1021/BI050253A
Page generated: Thu Jul 10 20:53:27 2025

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