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Chlorine in PDB 5nbj: Dls Tetragonal - Rehewl

Enzymatic activity of Dls Tetragonal - Rehewl

All present enzymatic activity of Dls Tetragonal - Rehewl:
3.2.1.17;

Protein crystallography data

The structure of Dls Tetragonal - Rehewl, PDB code: 5nbj was solved by A.Brink, J.R.Helliwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.95 / 1.27
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 79.890, 79.890, 37.000, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 19.7

Other elements in 5nbj:

The structure of Dls Tetragonal - Rehewl also contains other interesting chemical elements:

Rhenium (Re) 10 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Dls Tetragonal - Rehewl (pdb code 5nbj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Dls Tetragonal - Rehewl, PDB code: 5nbj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 5nbj

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Chlorine binding site 1 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:48.1
occ:0.76
 O A:HOH307 3.1 24.1 1.0
N A:ARG5 3.1 22.0 1.0
CL A:CL219 3.7 43.0 1.0
CA A:GLY4 3.7 21.5 1.0
CB A:ARG5 3.8 24.4 1.0
C A:GLY4 3.9 20.8 1.0
CA A:ARG5 4.1 23.2 1.0
CE2 A:PHE38 4.4 15.8 1.0
O A:HOH352 4.4 26.4 1.0
CD2 A:PHE38 4.5 15.4 1.0
O A:PHE3 4.6 19.1 1.0
N A:GLY4 4.9 21.3 1.0

Chlorine binding site 2 out of 9 in 5nbj

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Chlorine binding site 2 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:17.1
occ:1.00
 O A:HOH350 3.2 24.9 1.0
O A:HOH333 3.2 13.9 1.0
O A:HOH365 3.3 33.5 1.0
N A:THR69 3.3 14.3 1.0
O A:THR69 3.4 16.6 1.0
CA A:GLY67 3.5 15.1 1.0
C A:GLY67 3.5 16.6 1.0
N A:ARG68 3.5 15.6 1.0
OG A:SER72 3.6 17.9 1.0
N A:GLY67 3.6 14.1 1.0
OD1 A:ASN65 3.7 17.1 1.0
C A:THR69 3.7 16.0 1.0
CA A:THR69 3.9 14.6 1.0
O A:HOH343 3.9 17.6 1.0
O A:GLY67 4.2 18.6 1.0
CB A:THR69 4.3 14.5 1.0
C A:ARG68 4.3 15.7 1.0
OD1 A:ASP66 4.3 13.4 1.0
CA A:ARG68 4.4 15.6 1.0
N A:PRO70 4.5 17.6 1.0
O A:HOH374 4.6 28.9 1.0
NA A:NA211 4.7 15.4 1.0
O A:HOH378 4.7 32.9 1.0
C A:ASP66 4.7 12.8 1.0
CB A:SER72 4.9 17.6 1.0
CG A:ASN65 4.9 16.7 1.0
OG1 A:THR69 4.9 14.4 1.0
N A:ASP66 4.9 13.0 1.0
CA A:PRO70 5.0 18.2 1.0

Chlorine binding site 3 out of 9 in 5nbj

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Chlorine binding site 3 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:19.8
occ:1.00
 OH A:TYR23 3.0 15.2 1.0
O A:HOH340 3.3 22.1 1.0
CZ A:TYR23 3.6 13.1 1.0
CE2 A:TYR23 3.7 14.6 1.0
CA A:GLY104 4.1 15.9 1.0
O A:ARG21 4.6 20.5 1.0
N A:GLY104 4.7 16.6 1.0
CE1 A:TYR23 4.8 13.5 1.0
CD2 A:TYR23 4.9 13.5 1.0
O A:HOH310 4.9 31.0 1.0

Chlorine binding site 4 out of 9 in 5nbj

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Chlorine binding site 4 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl215

b:26.9
occ:1.00
 OG A:SER24 3.0 22.2 1.0
N A:GLY26 3.2 16.3 1.0
CA A:GLY26 3.5 16.7 1.0
CB A:SER24 3.5 20.8 1.0
CA A:GLN121 3.6 29.1 1.0
CD1 A:ILE124 3.7 26.1 1.0
N A:GLN121 3.9 25.9 1.0
CB A:GLN121 4.0 36.7 1.0
CG2 A:VAL120 4.2 22.3 1.0
C A:VAL120 4.2 23.0 1.0
O A:VAL120 4.2 23.0 1.0
N A:LEU25 4.2 17.0 1.0
CG1 A:ILE124 4.3 25.8 1.0
C A:SER24 4.3 17.6 1.0
C A:LEU25 4.4 16.1 1.0
C A:GLY26 4.5 15.2 1.0
CA A:SER24 4.6 18.4 1.0
CG A:GLN121 4.6 45.0 1.0
N A:ASN27 4.7 14.0 1.0
CA A:LEU25 4.7 16.9 1.0
O A:SER24 4.7 17.5 1.0
C A:GLN121 4.8 26.6 1.0
CB A:VAL120 4.9 22.1 1.0

Chlorine binding site 5 out of 9 in 5nbj

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Chlorine binding site 5 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl216

b:33.3
occ:1.00
 O A:HOH355 3.0 25.5 1.0
ND2 A:ASN65 3.3 19.0 1.0
CB A:PRO79 3.7 16.8 1.0
CA A:PRO79 3.7 15.1 1.0
CB A:ASN65 3.9 16.0 1.0
N A:PRO79 3.9 15.9 1.0
CG A:ASN65 4.1 16.7 1.0
CD A:PRO79 4.2 17.8 1.0
O A:ASN65 4.3 13.8 1.0
CG A:PRO79 4.4 19.7 1.0
C A:ILE78 4.5 16.0 1.0
O A:ILE78 4.7 16.1 1.0
ND2 A:ASN74 4.8 18.2 1.0
C A:ASN65 4.9 13.2 1.0
CA A:ASN65 5.0 14.7 1.0

Chlorine binding site 6 out of 9 in 5nbj

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Chlorine binding site 6 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl217

b:49.4
occ:1.00
 NH1 A:ARG68 3.0 25.7 1.0
CD A:ARG68 3.7 19.3 1.0
CZ A:ARG68 4.1 24.8 1.0
NE A:ARG68 4.3 22.8 1.0
CG A:ARG68 4.8 16.7 1.0
CB A:ARG68 4.9 16.2 1.0

Chlorine binding site 7 out of 9 in 5nbj

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Chlorine binding site 7 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl218

b:46.7
occ:1.00
 NE A:ARG73 3.0 32.4 1.0
N A:ASN74 3.1 17.6 1.0
O A:HOH347 3.1 43.0 1.0
NH2 A:ARG73 3.6 37.1 1.0
CB A:ARG73 3.7 22.3 1.0
C A:ASN74 3.7 16.9 1.0
CZ A:ARG73 3.7 34.9 1.0
O A:ASN74 3.7 18.0 1.0
CA A:ASN74 3.9 17.0 1.0
CA A:ARG73 3.9 19.6 1.0
CD A:ARG73 3.9 29.6 1.0
CD2 A:LEU75 4.0 23.7 1.0
C A:ARG73 4.0 17.2 1.0
N A:LEU75 4.2 16.9 1.0
CB A:ASN74 4.3 17.5 1.0
CG A:ARG73 4.4 25.7 1.0
CA A:LEU75 4.6 17.8 1.0
CG A:LEU75 4.8 21.5 1.0
NH1 A:ARG73 5.0 33.0 1.0

Chlorine binding site 8 out of 9 in 5nbj

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Chlorine binding site 8 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl219

b:43.0
occ:1.00
 CL A:CL205 3.7 48.1 0.8
NZ A:LYS33 3.7 26.6 1.0
CE2 A:PHE38 3.8 15.8 1.0
CB A:ARG5 4.2 24.4 1.0
CE A:LYS33 4.2 23.6 1.0
CZ3 A:TRP123 4.3 24.3 1.0
CD A:ARG5 4.3 25.9 1.0
CD A:LYS33 4.4 20.8 1.0
CZ A:PHE38 4.5 16.2 1.0
CD2 A:PHE38 4.6 15.4 1.0
CG A:ARG5 4.7 25.6 1.0
NE A:ARG5 4.8 26.3 1.0

Chlorine binding site 9 out of 9 in 5nbj

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Chlorine binding site 9 out of 9 in the Dls Tetragonal - Rehewl


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Dls Tetragonal - Rehewl within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl220

b:45.1
occ:1.00
 O A:HOH371 2.7 32.8 1.0
O A:ARG114 2.8 17.5 1.0
O A:HOH344 2.9 20.9 1.0
C A:ARG114 3.8 15.1 1.0
CE2 A:PHE34 4.0 19.9 1.0
CZ A:PHE34 4.1 18.8 1.0
CA A:ARG114 4.2 15.8 1.0
CB A:ARG114 4.2 16.0 1.0
O A:HOH367 4.5 28.6 1.0
O A:HOH323 4.6 23.8 1.0
CG2 A:THR118 4.7 23.9 1.0
CD2 A:PHE34 5.0 17.7 1.0

Reference:

A.Brink, J.R.Helliwell. New Leads For Fragment-Based Design of Rhenium/Technetium Radiopharmaceutical Agents. Iucrj V. 4 283 2017.
ISSN: ESSN 2052-2525
PubMed: 28512575
DOI: 10.1107/S2052252517003475
Page generated: Fri Jul 26 13:23:46 2024

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