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Chlorine in PDB 6r2e: Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R

Enzymatic activity of Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R

All present enzymatic activity of Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R:
2.1.1.45;

Protein crystallography data

The structure of Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R, PDB code: 6r2e was solved by C.Pozzi, M.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 94.99 / 2.55
Space group P 21 2 21
Cell size a, b, c (Å), α, β, γ (°) 139.939, 167.070, 189.970, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 25.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R (pdb code 6r2e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R, PDB code: 6r2e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6r2e

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Chlorine binding site 1 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:55.0
occ:1.00
 N A:GLY157 3.6 41.8 1.0
NH1 B:ARG185 4.0 89.0 1.0
CA A:GLN156 4.2 45.8 1.0
NH2 B:ARG185 4.2 88.9 1.0
O A:HOH537 4.3 53.9 1.0
CB A:GLN156 4.4 47.2 1.0
C A:GLN156 4.4 44.1 1.0
CA A:GLY157 4.5 36.9 1.0
CZ B:ARG185 4.6 87.7 1.0
CG A:GLN156 4.8 49.2 1.0

Chlorine binding site 2 out of 8 in 6r2e

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Chlorine binding site 2 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:49.3
occ:1.00
 N A:THR306 3.6 54.4 1.0
OG1 A:THR306 3.7 53.1 1.0
NE A:ARG78 3.7 66.9 1.0
CA A:PRO305 4.1 57.1 1.0
CB A:THR306 4.1 52.8 1.0
CD A:ARG78 4.3 58.5 1.0
C A:PRO305 4.3 55.6 1.0
CB A:PRO305 4.5 55.8 1.0
CA A:THR306 4.5 52.6 1.0
O A:HOH679 4.5 52.5 1.0
CB A:ARG78 4.7 49.8 1.0
CZ A:ARG78 4.8 72.5 1.0
NH2 A:ARG78 4.8 71.9 1.0

Chlorine binding site 3 out of 8 in 6r2e

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Chlorine binding site 3 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl405

b:48.5
occ:1.00
 N C:THR306 3.6 45.3 1.0
OG1 C:THR306 3.7 46.0 1.0
NE C:ARG78 3.8 53.1 1.0
CA C:PRO305 4.0 43.1 1.0
CD C:ARG78 4.2 48.1 1.0
CB C:THR306 4.3 43.8 1.0
C C:PRO305 4.3 43.1 1.0
CB C:PRO305 4.3 42.7 1.0
O C:HOH643 4.5 45.5 1.0
CA C:THR306 4.6 44.2 1.0
CB C:ARG78 4.8 42.3 1.0
CZ C:ARG78 4.8 53.8 1.0

Chlorine binding site 4 out of 8 in 6r2e

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Chlorine binding site 4 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl405

b:54.4
occ:1.00
 O D:HOH536 3.1 51.0 1.0
OG1 D:THR306 3.5 47.1 1.0
NE D:ARG78 3.8 48.6 1.0
N D:THR306 3.9 41.3 1.0
CA D:PRO305 4.1 40.5 1.0
CD D:ARG78 4.1 43.7 1.0
CB D:PRO305 4.3 43.0 1.0
CB D:THR306 4.4 43.4 1.0
C D:PRO305 4.5 39.4 1.0
O D:HOH708 4.7 47.7 1.0
CA D:THR306 4.8 40.2 1.0
CZ D:ARG78 5.0 50.6 1.0
CB D:ARG78 5.0 36.1 1.0

Chlorine binding site 5 out of 8 in 6r2e

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Chlorine binding site 5 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl406

b:54.0
occ:1.00
 OG1 D:THR125 3.5 94.3 1.0
CB D:PHE123 3.9 68.2 1.0
CB D:ARG126 4.0 68.1 1.0
CD1 D:PHE123 4.0 69.8 1.0
NE D:ARG126 4.0 58.0 1.0
CA D:PHE123 4.0 71.5 1.0
N D:ARG126 4.2 75.2 1.0
CG D:PHE123 4.4 66.2 1.0
C D:PHE123 4.5 74.7 1.0
NH2 D:ARG126 4.5 55.4 1.0
CA D:ARG126 4.6 69.6 1.0
CG D:ARG126 4.6 66.2 1.0
N D:THR125 4.7 77.3 1.0
CZ D:ARG126 4.8 55.0 1.0
CD D:ARG126 4.8 62.1 1.0
CB D:THR125 4.8 88.2 1.0
C D:THR125 4.8 78.9 1.0
O D:PHE123 4.9 76.5 1.0
N D:SER124 5.0 83.4 1.0

Chlorine binding site 6 out of 8 in 6r2e

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Chlorine binding site 6 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:51.4
occ:1.00
 NH2 B:ARG274 3.6 57.8 1.0
O B:HOH514 3.9 48.1 1.0
O B:HOH649 3.9 53.6 1.0
NE B:ARG274 4.0 54.8 1.0
O B:HOH562 4.1 37.4 1.0
CE1 B:HIS304 4.2 41.3 1.0
CZ B:ARG274 4.3 56.3 1.0
NE2 B:HIS304 4.7 41.0 1.0
CB B:GLU272 4.7 49.2 1.0
O B:GLU272 4.8 43.6 1.0

Chlorine binding site 7 out of 8 in 6r2e

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Chlorine binding site 7 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


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 the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl404

b:47.1
occ:1.00
 NH1 E:ARG147 3.2 71.3 1.0
N E:ASP152 3.8 67.0 1.0
CA E:SER151 4.2 60.2 1.0
CB E:SER151 4.3 55.4 1.0
O E:HOH703 4.3 60.6 1.0
CZ E:ARG147 4.4 70.1 1.0
OG E:SER151 4.5 56.5 1.0
C E:SER151 4.6 65.0 1.0
CB E:ASP152 4.6 72.5 1.0
O E:ASP152 4.6 55.4 1.0
CA E:ASP152 4.7 64.8 1.0
O E:HOH554 4.9 39.3 1.0
NH2 E:ARG147 4.9 65.6 1.0

Chlorine binding site 8 out of 8 in 6r2e

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Chlorine binding site 8 out of 8 in the Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of the Human Thymidylate Synthase (Hts) Interface Variant Q62R within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl404

b:52.9
occ:1.00
 NH1 G:ARG147 3.3 64.5 1.0
N G:ASP152 3.6 66.5 1.0
CA G:SER151 4.1 56.5 1.0
CB G:SER151 4.2 50.6 1.0
C G:SER151 4.4 60.6 1.0
OG G:SER151 4.4 50.9 1.0
CZ G:ARG147 4.5 64.1 1.0
CA G:ASP152 4.6 72.6 1.0
CB G:ASP152 4.7 83.6 1.0
O G:ASP152 4.7 61.2 1.0
O G:HOH697 4.9 57.0 1.0

Reference:

C.Pozzi, L.Lopresti, M.Santucci, M.P.Costi, S.Mangani. Evidence of Destabilization of the Human Thymidylate Synthase (Hts) Dimeric Structure Induced By the Interface Mutation Q62R. Biomolecules V. 9 2019.
ISSN: ISSN 2218-273X
PubMed: 30987202
DOI: 10.3390/BIOM9040134
Page generated: Mon Jul 29 14:19:47 2024

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