Chlorine in PDB 6gnr: Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin)

Protein crystallography data

The structure of Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin), PDB code: 6gnr was solved by C.Grundstrom, J.Zhang, A.Olofsson, P.L.Andersson, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.19 / 1.40
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 59.678, 59.678, 115.701, 90.00, 90.00, 120.00
R / Rfree (%) 13.6 / 17.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin) (pdb code 6gnr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin), PDB code: 6gnr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6gnr

Go back to Chlorine Binding Sites List in 6gnr
Chlorine binding site 1 out of 2 in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin)


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 Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:20.0
occ:0.49
CL A:6J3201 0.0 20.0 0.5
C14 A:6J3201 1.7 19.6 0.5
C16 A:6J3201 2.7 19.2 0.5
C12 A:6J3201 2.7 19.7 0.5
C13 A:6J3201 3.1 18.9 0.5
CB A:ALA108 3.9 10.1 1.0
CB A:LEU110 3.9 8.2 1.0
C17 A:6J3201 4.0 18.6 0.5
C11 A:6J3201 4.0 20.8 0.5
N A:LEU109 4.1 7.8 1.0
N A:LEU110 4.1 6.9 1.0
C A:LEU109 4.2 7.5 1.0
C A:ALA108 4.2 8.6 1.0
O A:LEU109 4.5 9.4 1.0
C18 A:6J3201 4.5 19.3 0.5
CA A:LEU110 4.5 6.6 1.0
CA A:LEU109 4.5 7.4 1.0
CA A:ALA108 4.6 9.1 1.0
O A:ALA108 4.7 8.9 1.0
CG2 A:THR119 4.8 10.3 1.0
O A:THR117 4.8 10.1 1.0
CD1 A:LEU17 4.9 11.1 1.0
CG A:LEU110 4.9 9.4 1.0
CD2 A:LEU110 5.0 12.6 1.0

Chlorine binding site 2 out of 2 in 6gnr

Go back to Chlorine Binding Sites List in 6gnr
Chlorine binding site 2 out of 2 in the Crystal Structure of Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin)


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 Sea Bream Transthyretin in Complex with 2-(3- Chloro-2-Methylanilino)Pyridine-3-Carboxylic Acid (Clonixin) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:17.8
occ:0.48
CL B:6J3201 0.0 17.8 0.5
C14 B:6J3201 1.7 16.2 0.5
C16 B:6J3201 2.7 16.1 0.5
C12 B:6J3201 2.7 15.1 0.5
C13 B:6J3201 3.0 14.4 0.5
CB B:ALA108 3.9 9.3 1.0
CB B:LEU110 3.9 7.9 1.0
C17 B:6J3201 4.0 16.4 0.5
C11 B:6J3201 4.0 16.6 0.5
N B:LEU109 4.1 7.1 1.0
N B:LEU110 4.1 7.6 1.0
C B:LEU109 4.2 8.0 1.0
C B:ALA108 4.2 8.4 1.0
CA B:LEU110 4.5 7.0 1.0
C18 B:6J3201 4.5 15.6 0.5
O B:LEU109 4.5 8.5 1.0
CA B:LEU109 4.5 7.2 1.0
CA B:ALA108 4.6 7.8 1.0
O B:ALA108 4.6 8.7 1.0
CG2 B:THR119 4.7 13.2 1.0
O B:THR117 4.7 9.8 1.0
CG B:LEU110 4.9 8.7 1.0
CD1 B:LEU17 4.9 10.4 1.0
CD2 B:LEU110 4.9 11.7 1.0

Reference:

J.Zhang, C.Grundstrom, K.Brannstrom, I.Iakovleva, M.Lindberg, A.Olofsson, P.L.Andersson, A.E.Sauer-Eriksson. Interspecies Variation Between Fish and Human Transthyretins in Their Binding of Thyroid-Disrupting Chemicals. Environ. Sci. Technol. V. 52 11865 2018.
ISSN: ISSN 1520-5851
PubMed: 30226982
DOI: 10.1021/ACS.EST.8B03581
Page generated: Sat Dec 12 13:02:11 2020

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