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Chlorine in PDB 1f0l: 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin

Protein crystallography data

The structure of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin, PDB code: 1f0l was solved by B.Steere, D.Eisenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.55
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 167.770, 134.880, 46.870, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin (pdb code 1f0l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin, PDB code: 1f0l:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 1f0l

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Chlorine binding site 1 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:20.1
occ:1.00
 NE2 A:HIS449 3.0 16.6 1.0
OG A:SER451 3.1 15.7 0.5
O A:HOH1066 3.1 26.2 1.0
N A:GLU142 3.1 16.6 1.0
ND2 A:ASN486 3.2 17.6 1.0
CB A:SER451 3.7 15.7 0.5
CB A:SER451 3.7 15.7 0.5
CB A:GLU142 3.7 18.2 1.0
CD2 A:HIS449 3.7 16.3 1.0
CG A:GLU142 3.7 23.1 1.0
CA A:ALA141 3.9 16.6 1.0
CA A:GLU142 3.9 15.5 1.0
C A:ALA141 4.0 15.4 1.0
CB A:ALA141 4.1 19.5 1.0
CE1 A:HIS449 4.1 16.4 1.0
CG A:ASN486 4.1 16.1 1.0
CB A:ASN486 4.1 15.9 1.0
CB A:HIS488 4.3 16.1 1.0
OG A:SER451 4.3 17.3 0.5
O A:HOH1481 4.4 18.0 0.5
O A:HOH1151 4.5 27.0 1.0
O A:ASN486 4.5 18.1 1.0
O A:GLU142 4.5 18.9 1.0
C A:GLU142 4.7 17.4 1.0
N A:SER451 4.8 15.2 1.0
CA A:SER451 4.9 15.0 1.0
CG A:HIS449 5.0 14.8 1.0

Chlorine binding site 2 out of 9 in 1f0l

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Chlorine binding site 2 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl702

b:24.5
occ:1.00
 O A:HOH1039 3.0 25.1 1.0
NE2 A:HIS391 3.0 28.8 1.0
O A:HOH1314 3.3 33.6 1.0
NZ A:LYS516 3.3 30.1 1.0
N A:LYS526 3.4 17.7 1.0
CE A:LYS516 3.8 30.4 1.0
CA A:SER525 3.8 19.5 1.0
CD2 A:HIS391 3.9 27.7 1.0
CE1 A:HIS391 4.0 28.5 1.0
C A:SER525 4.0 19.1 1.0
O A:LYS526 4.0 21.9 1.0
OD2 A:ASP392 4.1 20.9 1.0
OG A:SER525 4.2 20.4 1.0
CA A:LYS526 4.4 18.8 1.0
CB A:SER525 4.5 19.6 1.0
O A:ASN524 4.6 19.1 1.0
CB A:LYS526 4.7 19.0 1.0
C A:LYS526 4.7 20.8 1.0
N A:SER525 4.8 17.8 1.0

Chlorine binding site 3 out of 9 in 1f0l

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Chlorine binding site 3 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl703

b:38.4
occ:1.00
 O A:HOH1342 2.6 36.6 0.5
N A:ASN166 3.2 21.7 1.0
NH2 A:ARG170 3.4 62.2 1.0
CA A:ILE165 3.8 21.6 1.0
CD2 A:LEU163 3.9 27.6 1.0
C A:ILE165 4.0 20.0 1.0
NE A:ARG170 4.0 55.0 1.0
O A:ASN166 4.0 24.5 1.0
CA A:ASN166 4.1 22.3 1.0
CB A:ASN166 4.1 22.1 1.0
CZ A:ARG170 4.1 57.8 1.0
CG1 A:ILE165 4.2 24.2 1.0
O A:HOH1431 4.2 25.0 0.5
O A:HOH1353 4.3 40.8 0.5
O A:HOH824 4.3 46.5 0.5
C A:ASN166 4.4 22.3 1.0
CB A:ILE165 4.5 24.3 1.0
CG A:LEU163 4.7 25.6 1.0
CB A:THR169 4.7 33.7 1.0
O A:GLU164 4.8 23.9 1.0
N A:ILE165 4.9 22.1 1.0
OG1 A:THR169 4.9 38.0 1.0

Chlorine binding site 4 out of 9 in 1f0l

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Chlorine binding site 4 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:31.5
occ:1.00
 O A:HOH1476 3.0 35.1 1.0
O A:HOH1068 3.1 29.2 1.0
NZ A:LYS474 3.1 19.0 0.5
NZ A:LYS24 3.1 22.1 1.0
CD1 A:TYR65 3.7 16.1 1.0
C5D A:APU601 3.8 18.6 1.0
CE A:LYS24 3.9 25.9 1.0
O A:TYR65 3.9 20.7 1.0
CD A:LYS474 4.0 23.8 0.5
O A:HOH979 4.0 28.6 1.0
CA A:TYR65 4.0 17.7 1.0
CE A:LYS474 4.0 24.7 0.5
O4D A:APU601 4.1 18.3 1.0
CB A:TYR65 4.3 18.1 1.0
C4D A:APU601 4.3 17.2 1.0
C A:TYR65 4.3 19.6 1.0
CG A:TYR65 4.4 16.0 1.0
O A:HOH998 4.5 25.3 1.0
CG A:ARG458 4.5 20.6 1.0
O5D A:APU601 4.6 18.2 1.0
CE1 A:TYR65 4.6 15.3 1.0
CB A:ARG458 4.9 18.3 1.0
O A:GLY64 4.9 28.3 1.0

Chlorine binding site 5 out of 9 in 1f0l

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Chlorine binding site 5 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl705

b:19.9
occ:1.00
 NE2 B:HIS449 2.9 15.9 1.0
O B:HOH1935 3.0 26.1 1.0
N B:GLU142 3.1 18.8 1.0
ND2 B:ASN486 3.2 14.8 1.0
OG B:SER451 3.2 16.9 0.6
CB B:SER451 3.6 14.6 0.6
CB B:SER451 3.6 14.6 0.4
CB B:GLU142 3.7 18.7 1.0
CD2 B:HIS449 3.7 14.8 1.0
CG B:GLU142 3.7 22.4 1.0
CA B:ALA141 3.9 16.7 1.0
CE1 B:HIS449 3.9 17.7 1.0
CA B:GLU142 4.0 16.6 1.0
C B:ALA141 4.1 17.3 1.0
CG B:ASN486 4.1 16.4 1.0
CB B:ALA141 4.1 16.5 1.0
CB B:ASN486 4.1 15.9 1.0
O B:HOH1970 4.3 29.4 1.0
CB B:HIS488 4.3 13.9 1.0
OG B:SER451 4.3 18.3 0.4
O B:ASN486 4.4 17.0 1.0
O B:GLU142 4.5 19.0 1.0
O B:HOH1907 4.5 25.6 1.0
C B:GLU142 4.8 16.6 1.0
N B:SER451 4.8 15.0 1.0
CA B:SER451 4.8 14.1 1.0
CG B:HIS449 4.9 13.6 1.0
ND1 B:HIS449 5.0 17.0 1.0

Chlorine binding site 6 out of 9 in 1f0l

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Chlorine binding site 6 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:28.1
occ:1.00
 O B:HOH2098 2.8 47.4 1.0
NE2 B:HIS391 2.9 28.3 1.0
O B:HOH1908 3.0 24.4 1.0
N B:LYS526 3.4 16.7 1.0
NZ B:LYS516 3.5 26.8 1.0
CE B:LYS516 3.7 33.0 1.0
CA B:SER525 3.8 18.5 1.0
CE1 B:HIS391 3.8 30.0 1.0
CD2 B:HIS391 4.0 27.7 1.0
O B:LYS526 4.0 23.4 1.0
C B:SER525 4.1 18.5 1.0
OD2 B:ASP392 4.1 23.1 1.0
OG B:SER525 4.3 19.7 1.0
CA B:LYS526 4.4 18.1 1.0
CB B:SER525 4.5 18.7 1.0
O B:ASN524 4.6 20.1 1.0
C B:LYS526 4.7 17.4 1.0
CB B:LYS526 4.7 18.6 1.0
N B:SER525 4.8 17.8 1.0
ND1 B:HIS391 5.0 27.4 1.0

Chlorine binding site 7 out of 9 in 1f0l

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Chlorine binding site 7 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl707

b:27.4
occ:1.00
 O B:HOH2412 3.0 34.1 0.5
O B:HOH2077 3.1 42.8 1.0
ND2 B:ASN228 3.3 24.0 1.0
CA B:PRO225 3.6 20.1 1.0
CG B:PRO225 3.9 22.7 1.0
CB B:PRO225 4.0 22.1 1.0
N B:PRO225 4.1 20.5 1.0
O B:HOH1917 4.2 26.8 1.0
CG B:ASN228 4.3 23.1 1.0
CB B:ASN228 4.4 23.7 1.0
CD B:PRO225 4.5 22.0 1.0
C B:GLY224 4.7 20.6 1.0
O B:GLY224 4.8 24.6 1.0
C B:PRO225 4.8 21.6 1.0
O B:PRO225 4.9 20.5 1.0

Chlorine binding site 8 out of 9 in 1f0l

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Chlorine binding site 8 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl708

b:34.9
occ:1.00
 O B:HOH1911 2.9 41.4 1.0
N B:ASN166 3.1 21.0 1.0
CA B:ILE165 3.7 19.9 1.0
CD2 B:LEU163 3.9 25.5 1.0
C B:ILE165 3.9 20.4 1.0
CG1 B:ILE165 4.0 21.7 1.0
O B:ASN166 4.0 22.1 1.0
CA B:ASN166 4.0 20.8 1.0
CB B:ASN166 4.1 24.2 1.0
NE B:ARG170 4.2 52.5 1.0
C B:ASN166 4.4 21.7 1.0
CB B:ILE165 4.4 20.6 1.0
NH2 B:ARG170 4.5 57.0 1.0
CG B:LEU163 4.6 23.7 1.0
O B:HOH2499 4.7 41.8 0.5
CZ B:ARG170 4.7 54.0 1.0
CB B:THR169 4.7 32.5 1.0
O B:GLU164 4.7 21.6 1.0
N B:ILE165 4.8 20.9 1.0
O B:HOH2156 4.8 58.9 1.0
CG2 B:THR169 4.9 34.8 1.0
CD B:ARG170 5.0 50.0 1.0
OG1 B:THR169 5.0 34.0 1.0

Chlorine binding site 9 out of 9 in 1f0l

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Chlorine binding site 9 out of 9 in the 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of 1.55 Angstrom Crystal Structure of Wild Type Diphtheria Toxin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl709

b:28.1
occ:1.00
 O B:HOH2173 3.0 31.7 1.0
O B:HOH1995 3.0 30.6 1.0
NZ B:LYS24 3.0 19.9 1.0
NZ B:LYS474 3.2 22.9 0.6
CE B:LYS24 3.6 25.4 1.0
C5D B:APU602 3.7 18.2 1.0
CD1 B:TYR65 3.7 16.7 1.0
CA B:TYR65 4.0 14.4 1.0
O B:TYR65 4.0 22.9 1.0
O4D B:APU602 4.0 17.0 1.0
O B:HOH1900 4.0 24.9 1.0
O B:HOH2463 4.1 49.5 0.5
CD B:LYS474 4.1 19.2 0.6
CB B:TYR65 4.2 15.7 1.0
CE B:LYS474 4.2 19.0 0.6
C4D B:APU602 4.2 17.5 1.0
C B:TYR65 4.3 19.4 1.0
CG B:TYR65 4.4 16.0 1.0
O5D B:APU602 4.5 19.1 1.0
CE1 B:TYR65 4.6 18.4 1.0
CG B:ARG458 4.7 20.4 1.0
O B:HOH1875 4.7 23.3 1.0
O B:GLY64 5.0 24.2 1.0

Reference:

B.Steere, B.Steere, D.Eisenberg. N/A N/A.
Page generated: Sat Dec 12 08:35:06 2020

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