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Chlorine in PDB 3szs: Crystal Structure Analysis of Hellethionin D

Protein crystallography data

The structure of Crystal Structure Analysis of Hellethionin D, PDB code: 3szs was solved by A.Thorn, I.Uson, C.Eduardo, G.M.Sheldrick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.80 / 1.95
Space group I 4 2 2 1
Cell size a, b, c (Å), α, β, γ (°) 129.829, 129.829, 103.994, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 22.1

Other elements in 3szs:

The structure of Crystal Structure Analysis of Hellethionin D also contains other interesting chemical elements:

Sodium (Na) 19 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 33;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure Analysis of Hellethionin D (pdb code 3szs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 33 binding sites of Chlorine where determined in the Crystal Structure Analysis of Hellethionin D, PDB code: 3szs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 33 in 3szs

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Chlorine binding site 1 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl50

b:24.3
occ:1.00
 OG1 A:THR25 3.0 16.6 1.0
OG A:SER22 3.1 20.2 1.0
N A:SER22 3.3 19.6 1.0
CB A:THR25 3.5 18.9 1.0
CB A:SER22 3.6 21.8 1.0
CG2 G:THR36 3.9 23.1 1.0
CB E:ASN14 3.9 21.3 1.0
CG2 A:THR25 4.0 17.6 1.0
CA A:SER22 4.1 21.1 1.0
O E:ASN14 4.1 21.4 1.0
CD1 E:PHE18 4.2 23.2 1.0
CA A:GLY21 4.2 18.1 1.0
C A:GLY21 4.3 19.5 1.0
C E:ASN14 4.4 21.1 1.0
CB E:PHE18 4.4 22.3 1.0
CG E:PHE18 4.5 22.7 1.0
O A:HOH104 4.5 29.2 1.0
CG E:ASN14 4.6 21.7 1.0
O A:GLY20 4.6 19.2 1.0
CA E:ASN14 4.6 21.2 1.0
CE1 E:PHE18 4.9 23.7 1.0
OD1 E:ASN14 5.0 23.6 1.0
CA A:THR25 5.0 18.3 1.0
N E:ALA15 5.0 20.8 1.0

Chlorine binding site 2 out of 33 in 3szs

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Chlorine binding site 2 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl51

b:23.6
occ:0.50
 N A:GLN23 3.2 23.5 1.0
O A:HOH105 3.3 24.6 1.0
O A:HOH123 3.6 33.2 1.0
CG A:GLN23 3.7 32.3 1.0
CB A:GLN23 3.8 28.4 1.0
CB A:SER22 3.8 21.8 1.0
CA A:SER22 3.8 21.1 1.0
C A:SER22 4.0 21.2 1.0
CA A:GLN23 4.1 24.5 1.0
NH1 A:ARG17 4.1 28.8 1.0
CD A:PRO24 4.2 22.3 1.0
CD A:GLN23 4.3 38.0 1.0
OE1 A:GLN23 4.4 42.7 1.0
O A:HOH115 4.8 19.9 1.0
NA A:NA53 4.8 34.8 1.0
O A:HOH110 4.8 21.9 1.0
OG A:SER22 4.9 20.2 1.0
CZ A:ARG17 4.9 31.1 1.0

Chlorine binding site 3 out of 33 in 3szs

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Chlorine binding site 3 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl55

b:22.3
occ:0.50
 O A:HOH103 1.7 2.0 0.5
O A:HOH126 2.6 24.8 1.0
OG1 F:THR25 2.9 30.3 1.0
ND1 A:HIS34 3.1 32.2 1.0
CL F:CL57 3.4 27.5 0.5
O A:HOH102 3.4 23.6 0.5
N F:THR25 3.8 26.9 1.0
CA F:THR25 3.8 25.9 1.0
CA A:PRO24 3.9 20.3 1.0
CB F:THR25 3.9 27.7 1.0
CE1 A:HIS34 4.0 31.8 1.0
CG A:HIS34 4.1 36.8 1.0
OG F:SER22 4.3 31.4 1.0
CB A:HIS34 4.3 39.9 1.0
C F:PRO24 4.3 26.4 1.0
CB F:PRO24 4.3 29.4 1.0
O A:GLN23 4.4 22.4 1.0
N A:HIS34 4.4 41.9 1.0
N A:PRO24 4.4 21.2 1.0
CB A:PRO24 4.5 19.6 1.0
O A:HOH101 4.5 12.8 1.0
C A:GLN23 4.6 22.7 1.0
CG A:PRO24 4.8 21.5 1.0
CD1 F:ILE28 4.8 23.9 1.0
O A:PRO24 4.8 19.3 1.0
O F:PRO24 4.8 25.6 1.0
C A:PRO24 4.9 19.0 1.0
CA A:ILE33 4.9 42.2 1.0
C A:ILE33 4.9 43.3 1.0
CA A:HIS34 5.0 44.2 1.0

Chlorine binding site 4 out of 33 in 3szs

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Chlorine binding site 4 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl50

b:42.8
occ:1.00
 N B:CYS40 3.1 27.9 1.0
O B:HOH137 3.1 24.6 1.0
CA B:THR39 3.7 30.1 1.0
CB B:THR39 3.7 31.0 1.0
CB B:CYS40 3.8 26.9 1.0
C B:THR39 3.9 28.9 1.0
CA B:CYS40 4.0 27.7 1.0
SG B:CYS40 4.1 27.4 1.0
CE B:LYS1 4.2 26.6 1.0
CG2 B:THR39 4.4 32.9 1.0
O B:CYS40 4.6 28.3 1.0
C B:CYS40 4.8 28.4 1.0
NZ B:LYS1 4.9 28.4 1.0
OG1 B:THR39 4.9 33.9 1.0

Chlorine binding site 5 out of 33 in 3szs

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Chlorine binding site 5 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl50

b:85.8
occ:1.00
 O C:GLY20 3.3 29.3 1.0
O B:HOH124 3.5 21.9 1.0
N C:SER22 3.7 21.0 1.0
CA C:SER22 3.9 20.0 1.0
CB C:SER22 4.0 21.0 1.0
CD2 A:LEU8 4.0 87.1 1.0
C C:GLY21 4.2 22.4 1.0
C C:GLY20 4.4 28.4 1.0
O C:GLY21 4.6 22.1 1.0
O C:HOH103 4.6 10.3 1.0
CA C:GLY21 4.9 23.1 1.0
CD1 A:LEU8 5.0 97.1 1.0
NH1 C:ARG17 5.0 25.2 1.0

Chlorine binding site 6 out of 33 in 3szs

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Chlorine binding site 6 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl51

b:40.3
occ:1.00
 OG1 C:THR38 3.1 29.2 1.0
N C:THR38 3.2 25.6 1.0
O E:HOH139 3.2 23.1 1.0
O E:HOH148 3.3 23.6 1.0
CB E:CYS12 3.4 20.7 1.0
SG E:CYS12 3.8 20.7 1.0
CB C:THR38 3.9 29.1 1.0
CA C:THR37 4.0 23.8 1.0
CB C:THR37 4.0 23.7 1.0
CG2 C:THR38 4.0 30.3 1.0
O E:LEU8 4.1 20.8 1.0
C C:THR37 4.1 24.4 1.0
CA C:THR38 4.1 27.3 1.0
CG2 C:THR37 4.4 23.3 1.0
C E:LEU8 4.5 21.2 1.0
CA E:CYS12 4.7 20.2 1.0
N C:THR39 4.7 27.5 1.0
CA E:ALA9 4.8 21.1 1.0
N E:ALA9 4.8 21.4 1.0
C C:THR38 4.9 27.7 1.0

Chlorine binding site 7 out of 33 in 3szs

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Chlorine binding site 7 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl50

b:25.6
occ:0.50
 N D:CYS40 3.2 29.1 1.0
CA D:THR39 3.7 33.8 1.0
CB D:THR39 3.8 34.6 1.0
CB D:CYS40 3.9 25.7 1.0
C D:THR39 4.0 31.4 1.0
CE D:LYS1 4.1 34.0 1.0
CA D:CYS40 4.2 27.5 1.0
SG D:CYS40 4.2 27.9 1.0
O D:HOH141 4.2 31.7 1.0
CG2 D:THR39 4.3 36.8 1.0
O D:CYS40 4.7 27.9 1.0
O D:THR38 4.8 37.8 1.0
NZ D:LYS1 4.9 34.2 1.0
C D:CYS40 4.9 27.1 1.0
N D:THR39 5.0 36.7 1.0

Chlorine binding site 8 out of 33 in 3szs

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Chlorine binding site 8 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl51

b:29.7
occ:0.50
 O D:HOH151 2.8 16.1 1.0
N D:THR36 3.2 36.6 1.0
OG1 D:THR36 3.3 45.2 1.0
CB D:VAL35 3.7 30.6 1.0
CA D:VAL35 3.8 31.6 1.0
C D:VAL35 4.0 34.0 1.0
CB D:THR36 4.1 42.7 1.0
CA D:THR36 4.1 40.1 1.0
CG2 D:THR36 4.2 43.2 1.0
N D:THR37 4.2 38.5 1.0
CG1 D:VAL35 4.3 29.1 1.0
CG2 D:THR37 4.5 38.9 1.0
C D:THR36 4.6 40.4 1.0
OG1 D:THR37 4.7 35.5 1.0
O D:HOH158 4.9 16.0 1.0

Chlorine binding site 9 out of 33 in 3szs

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Chlorine binding site 9 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl53

b:32.9
occ:0.50
 NH2 D:ARG5 3.1 32.4 1.0
CB D:SER43 3.9 26.4 1.0
CE1 D:HIS44 4.0 26.1 1.0
O D:HOH153 4.1 18.3 1.0
CZ D:ARG5 4.2 32.9 1.0
NH1 D:ARG5 4.3 34.5 1.0
OG D:SER43 4.3 26.4 1.0
ND1 D:HIS44 4.7 26.3 1.0
O D:HOH124 4.9 22.3 1.0

Chlorine binding site 10 out of 33 in 3szs

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Chlorine binding site 10 out of 33 in the Crystal Structure Analysis of Hellethionin D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure Analysis of Hellethionin D within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl50

b:22.1
occ:1.00
 OG1 E:THR25 3.2 24.0 1.0
N E:SER22 3.2 23.9 1.0
ND2 B:ASN14 3.4 18.1 1.0
CD B:ARG10 3.6 21.4 1.0
CG B:ARG10 3.6 18.7 1.0
CB E:THR25 3.7 23.0 1.0
O E:HOH162 3.7 22.2 1.0
O B:HOH102 3.8 28.3 1.0
CA E:GLY21 3.8 23.3 1.0
OG E:SER22 3.9 24.4 1.0
CB E:SER22 4.0 24.9 1.0
CG2 E:THR25 4.0 22.7 1.0
C E:GLY21 4.0 23.6 1.0
CA E:SER22 4.2 24.2 1.0
O E:GLY20 4.2 25.0 1.0
NE B:ARG10 4.3 20.9 1.0
O E:HOH105 4.3 2.0 1.0
CG B:ASN14 4.5 19.7 1.0
OD1 B:ASN14 4.6 22.8 1.0
N E:GLY21 4.8 23.5 1.0
O E:HOH120 4.9 11.2 1.0
C E:GLY20 4.9 24.4 1.0
CZ B:ARG10 5.0 22.3 1.0

Reference:

A.Thorn, I.Uson, C.Eduardo, G.M.Sheldrick. Crystal Structure Analysis of Hellethionin D To Be Published.
Page generated: Sun Jul 21 04:52:39 2024

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