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Chlorine in PDB 4zhh: Siderocalin-Mediated Recognition and Cellular Uptake of Actinides

Protein crystallography data

The structure of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides, PDB code: 4zhh was solved by B.E.Allred, P.B.Rupert, S.S.Gauny, D.D.An, C.Y.Ralston, M.Sturzbecher-Hoehne, R.K.Strong, R.J.Abergel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.04
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 110.683, 115.320, 120.517, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 19.9

Other elements in 4zhh:

The structure of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides also contains other interesting chemical elements:

Samarium (Sm) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides (pdb code 4zhh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides, PDB code: 4zhh:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4zhh

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Chlorine binding site 1 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:18.8
occ:1.00
 OH A:TYR138 3.0 18.7 1.0
O A:HOH388 3.0 33.2 1.0
O A:HOH348 3.0 16.9 1.0
OG1 A:THR54 3.0 18.6 1.0
NH2 A:ARG81 3.6 16.8 1.0
CB A:THR54 3.8 16.7 1.0
CZ A:TYR138 3.8 21.0 1.0
CE1 A:TYR138 3.9 17.7 1.0
OG A:SER68 3.9 18.4 1.0
CG2 A:THR54 3.9 17.1 1.0
C37 A:4OL202 3.9 17.7 1.0
C38 A:4OL202 4.0 19.7 1.0
CE2 A:TYR52 4.1 18.0 1.0
CG2 A:VAL33 4.3 16.7 1.0
OH A:TYR52 4.6 18.1 1.0
CG2 A:THR136 4.8 18.1 1.0
CZ A:ARG81 4.8 18.6 1.0
CZ A:TYR52 4.9 17.9 1.0
NZ A:LYS134 4.9 22.8 1.0
CZ A:PHE123 4.9 12.8 1.0
O A:HOH361 5.0 26.4 1.0
CD2 A:TYR52 5.0 16.2 1.0

Chlorine binding site 2 out of 8 in 4zhh

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Chlorine binding site 2 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:17.8
occ:1.00
 OH B:TYR138 2.9 15.7 1.0
OG1 B:THR54 3.0 16.1 1.0
O B:HOH356 3.1 15.8 1.0
O B:HOH374 3.1 25.3 1.0
CB B:THR54 3.8 15.3 1.0
CZ B:TYR138 3.8 17.3 1.0
NH2 B:ARG81 3.8 16.5 1.0
CE1 B:TYR138 3.9 18.0 1.0
CG2 B:THR54 3.9 15.3 1.0
C38 B:4OL202 4.0 14.7 1.0
C37 B:4OL202 4.0 16.9 1.0
OG B:SER68 4.0 14.1 1.0
CE2 B:TYR52 4.1 16.9 1.0
CG2 B:VAL33 4.3 18.1 1.0
OH B:TYR52 4.7 16.9 1.0
CZ B:PHE123 4.7 15.8 1.0
CG2 B:THR136 4.8 17.5 1.0
NZ B:LYS134 4.8 20.2 1.0
O B:HOH358 4.8 25.0 1.0
CZ B:TYR52 4.9 18.3 1.0

Chlorine binding site 3 out of 8 in 4zhh

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Chlorine binding site 3 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:16.9
occ:1.00
 OH C:TYR138 3.0 15.5 1.0
OG1 C:THR54 3.0 15.9 1.0
O C:HOH359 3.1 14.6 1.0
O C:HOH387 3.2 24.7 1.0
NH2 C:ARG81 3.7 18.6 1.0
CB C:THR54 3.8 16.7 1.0
CZ C:TYR138 3.8 15.2 1.0
CG2 C:THR54 3.8 16.0 1.0
CE1 C:TYR138 3.9 14.4 1.0
C37 C:4OL202 3.9 18.4 1.0
C38 C:4OL202 3.9 17.0 1.0
OG C:SER68 3.9 15.4 1.0
CE2 C:TYR52 4.1 17.9 1.0
CG2 C:VAL33 4.3 18.5 1.0
OH C:TYR52 4.7 18.8 1.0
CG2 C:THR136 4.8 17.6 1.0
CZ C:PHE123 4.8 17.8 1.0
NZ C:LYS134 4.9 15.7 1.0
CZ C:TYR52 4.9 19.1 1.0
O C:HOH351 4.9 20.6 1.0
CZ C:ARG81 4.9 19.6 1.0
CD2 C:TYR52 5.0 17.7 1.0

Chlorine binding site 4 out of 8 in 4zhh

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Chlorine binding site 4 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl205

b:26.9
occ:1.00
 ND1 C:HIS118 3.0 20.0 1.0
OG C:SER112 3.0 18.3 1.0
O C:SER112 3.5 16.7 1.0
O C:HOH392 3.5 24.6 1.0
CE1 C:HIS118 3.6 21.0 1.0
CA C:ALA119 3.7 12.8 1.0
C C:SER112 3.7 14.9 1.0
N C:MET120 3.8 12.1 1.0
CB C:SER112 3.8 19.2 1.0
C C:ALA119 3.8 14.2 1.0
N C:ALA119 4.0 12.7 1.0
CA C:THR113 4.0 14.1 1.0
N C:THR113 4.0 14.1 1.0
CG C:HIS118 4.1 18.7 1.0
CG C:MET120 4.1 21.8 1.0
O C:HIS118 4.2 13.4 1.0
C C:HIS118 4.2 13.8 1.0
CD1 C:LEU148 4.3 34.5 1.0
CE C:MET120 4.3 30.4 1.0
CA C:SER112 4.4 15.8 1.0
CB C:HIS118 4.5 18.2 1.0
CB C:MET120 4.5 15.2 1.0
O C:ALA119 4.5 13.0 1.0
CA C:MET120 4.7 13.9 1.0
NE2 C:HIS118 4.8 23.1 1.0
C C:THR113 4.8 17.4 1.0
CA C:HIS118 5.0 15.5 1.0

Chlorine binding site 5 out of 8 in 4zhh

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Chlorine binding site 5 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:18.8
occ:1.00
 OH D:TYR138 3.0 18.4 1.0
OG1 D:THR54 3.0 17.7 1.0
O D:HOH333 3.1 20.0 1.0
O D:HOH357 3.1 32.2 1.0
NH2 D:ARG81 3.6 22.8 1.0
CB D:THR54 3.8 16.2 1.0
CZ D:TYR138 3.8 17.4 1.0
CE1 D:TYR138 3.9 17.1 1.0
CG2 D:THR54 3.9 15.5 1.0
OG D:SER68 3.9 16.9 1.0
C37 D:4OL202 3.9 22.3 1.0
C38 D:4OL202 3.9 22.2 1.0
CE2 D:TYR52 4.1 21.2 1.0
CG2 D:VAL33 4.3 18.7 1.0
OH D:TYR52 4.6 21.6 1.0
CG2 D:THR136 4.8 22.1 1.0
CZ D:ARG81 4.8 20.3 1.0
NZ D:LYS134 4.8 22.1 1.0
CZ D:PHE123 4.9 17.9 1.0
CZ D:TYR52 4.9 21.9 1.0
O D:HOH345 4.9 24.8 1.0
CD2 D:TYR52 5.0 18.9 1.0

Chlorine binding site 6 out of 8 in 4zhh

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Chlorine binding site 6 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:32.3
occ:1.00
 ND1 D:HIS118 2.9 22.3 1.0
OG D:SER112 3.1 20.0 1.0
O D:SER112 3.4 17.1 1.0
CA D:ALA119 3.6 15.2 1.0
CE1 D:HIS118 3.6 22.6 1.0
C D:SER112 3.7 19.3 1.0
C D:ALA119 3.7 17.6 1.0
N D:MET120 3.7 16.8 1.0
CB D:SER112 3.8 21.0 1.0
N D:ALA119 3.8 16.0 1.0
CA D:THR113 3.9 17.4 1.0
O D:HIS118 3.9 15.5 1.0
C D:HIS118 3.9 16.0 1.0
N D:THR113 3.9 19.1 1.0
CG D:HIS118 4.0 19.8 1.0
CG D:MET120 4.2 28.3 1.0
CB D:HIS118 4.3 17.4 1.0
CA D:SER112 4.4 17.1 1.0
O D:ALA119 4.4 16.5 1.0
CE D:MET120 4.5 34.8 1.0
CB D:MET120 4.6 19.3 1.0
C D:THR113 4.7 18.0 1.0
CA D:MET120 4.7 17.2 1.0
NE2 D:HIS118 4.8 23.4 1.0
CA D:HIS118 4.8 16.6 1.0
N D:ASN114 4.9 17.0 1.0
CB D:ALA119 4.9 14.2 1.0
CB D:THR113 5.0 16.1 1.0

Chlorine binding site 7 out of 8 in 4zhh

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Chlorine binding site 7 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl204

b:19.4
occ:1.00
 OH E:TYR138 2.9 20.8 1.0
OG1 E:THR54 3.0 18.0 1.0
O E:HOH323 3.1 17.6 1.0
O E:HOH345 3.6 48.3 1.0
NH2 E:ARG81 3.7 21.4 1.0
CZ E:TYR138 3.8 20.0 1.0
CB E:THR54 3.8 17.5 1.0
C37 E:4OL202 3.9 16.3 1.0
C38 E:4OL202 3.9 18.6 1.0
OG E:SER68 3.9 20.1 1.0
CE1 E:TYR138 3.9 18.7 1.0
CG2 E:THR54 3.9 17.2 1.0
CE2 E:TYR52 4.1 22.7 1.0
CG2 E:VAL33 4.4 20.7 1.0
OH E:TYR52 4.6 21.9 1.0
CZ E:PHE123 4.8 15.6 1.0
NZ E:LYS134 4.9 23.0 1.0
CG2 E:THR136 4.9 20.1 1.0
CZ E:TYR52 4.9 22.1 1.0
CZ E:ARG81 5.0 20.4 1.0
CD2 E:TYR52 5.0 21.0 1.0
OH E:TYR56 5.0 19.5 1.0

Chlorine binding site 8 out of 8 in 4zhh

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Chlorine binding site 8 out of 8 in the Siderocalin-Mediated Recognition and Cellular Uptake of Actinides


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Siderocalin-Mediated Recognition and Cellular Uptake of Actinides within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl204

b:23.0
occ:1.00
 OH F:TYR138 2.9 21.1 1.0
OG1 F:THR54 3.0 22.2 1.0
O F:HOH345 3.2 19.6 1.0
NH2 F:ARG81 3.7 25.5 1.0
CZ F:TYR138 3.8 19.9 1.0
CB F:THR54 3.8 23.9 1.0
CG2 F:THR54 3.8 23.5 1.0
CE1 F:TYR138 3.8 21.6 1.0
OG F:SER68 3.9 24.9 1.0
C37 F:4OL202 3.9 24.8 1.0
C38 F:4OL202 4.0 26.5 1.0
CE2 F:TYR52 4.1 27.6 1.0
CG2 F:VAL33 4.4 25.2 1.0
OH F:TYR52 4.7 24.2 1.0
CZ F:PHE123 4.8 20.1 1.0
CG2 F:THR136 4.9 24.1 1.0
NZ F:LYS134 4.9 21.2 1.0
CZ F:TYR52 4.9 27.1 1.0
OH F:TYR56 5.0 21.1 1.0
CZ F:ARG81 5.0 25.0 1.0

Reference:

B.E.Allred, P.B.Rupert, S.S.Gauny, D.D.An, C.Y.Ralston, M.Sturzbecher-Hoehne, R.K.Strong, R.J.Abergel. Siderocalin-Mediated Recognition, Sensitization, and Cellular Uptake of Actinides. Proc.Natl.Acad.Sci.Usa V. 112 10342 2015.
ISSN: ESSN 1091-6490
PubMed: 26240330
DOI: 10.1073/PNAS.1508902112
Page generated: Fri Jul 26 04:37:24 2024

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