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Chlorine in PDB 4i85: Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH

Protein crystallography data

The structure of Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH, PDB code: 4i85 was solved by G.Zanotti, L.Cendron, C.Folli, P.Florio, B.P.Imbimbo, R.Berni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.94 / 1.67
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 42.260, 84.860, 63.950, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 23

Other elements in 4i85:

The structure of Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH (pdb code 4i85). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH, PDB code: 4i85:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4i85

Go back to Chlorine Binding Sites List in 4i85
Chlorine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH


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 Transthyretin in Complex with CHF5074 at Neutral pH within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:14.2
occ:0.50
CL1 A:H50201 0.0 14.2 0.5
CAQ A:H50201 1.7 16.6 0.5
CAK A:H50201 2.6 17.3 0.5
CAP A:H50201 2.7 14.8 0.5
CL2 A:H50201 3.2 16.3 0.5
O A:SER117 3.4 10.5 1.0
C A:SER117 3.6 8.8 1.0
CA A:THR118 3.6 9.7 1.0
CB A:SER117 3.7 9.8 1.0
C A:THR118 3.7 9.8 1.0
N A:THR119 3.7 9.6 1.0
N A:THR118 3.7 8.3 1.0
O A:ALA108 3.8 16.4 1.0
CAR A:H50201 4.0 21.0 0.5
CAF A:H50201 4.0 15.8 0.5
CG2 A:THR119 4.2 9.4 1.0
N A:LEU110 4.2 8.3 1.0
CA A:ALA109 4.3 9.6 1.0
CB A:THR119 4.3 11.1 1.0
C A:ALA108 4.3 13.3 1.0
CA A:SER117 4.3 8.9 1.0
O A:THR118 4.3 11.6 1.0
CB A:LEU110 4.4 8.4 1.0
C A:ALA109 4.4 11.1 1.0
CAG A:H50201 4.5 16.9 0.5
N A:ALA109 4.6 11.8 1.0
CA A:THR119 4.6 10.0 1.0
OG A:SER117 4.9 11.0 1.0
CB A:ALA108 5.0 12.0 1.0

Chlorine binding site 2 out of 4 in 4i85

Go back to Chlorine Binding Sites List in 4i85
Chlorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH


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 Transthyretin in Complex with CHF5074 at Neutral pH within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.3
occ:0.50
CL2 A:H50201 0.0 16.3 0.5
CAP A:H50201 1.7 14.8 0.5
CAQ A:H50201 2.7 16.6 0.5
CAF A:H50201 2.7 15.8 0.5
CL1 A:H50201 3.2 14.2 0.5
CB A:SER117 3.5 9.8 1.0
OG A:SER117 3.8 11.0 1.0
CD2 A:LEU110 3.9 13.2 1.0
CAG A:H50201 4.0 16.9 0.5
CAK A:H50201 4.0 17.3 0.5
CB A:LEU110 4.5 8.4 1.0
CAR A:H50201 4.6 21.0 0.5
CA A:SER117 4.9 8.9 1.0
OG B:SER117 4.9 12.1 1.0
CG A:LEU110 4.9 8.1 1.0

Chlorine binding site 3 out of 4 in 4i85

Go back to Chlorine Binding Sites List in 4i85
Chlorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH


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 Transthyretin in Complex with CHF5074 at Neutral pH within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:15.1
occ:0.50
CL1 B:H50201 0.0 15.1 0.5
CAQ B:H50201 1.7 12.3 0.5
CAK B:H50201 2.5 14.7 0.5
CAP B:H50201 2.7 13.6 0.5
CL2 B:H50201 3.2 14.8 0.5
O B:SER117 3.4 10.8 1.0
C B:SER117 3.5 8.7 1.0
CA B:THR118 3.5 7.1 1.0
N B:THR118 3.6 9.5 1.0
CB B:SER117 3.7 9.6 1.0
C B:THR118 3.7 6.4 1.0
CAR B:H50201 3.8 15.0 0.5
N B:THR119 3.8 8.1 1.0
CAF B:H50201 3.9 13.0 0.5
O B:ALA108 4.0 9.9 1.0
N B:LEU110 4.1 8.6 1.0
CG2 B:THR119 4.2 10.2 1.0
CA B:SER117 4.2 8.9 1.0
CB B:LEU110 4.3 8.8 1.0
CB B:THR119 4.3 9.0 1.0
CAG B:H50201 4.3 16.3 0.5
O B:THR118 4.4 8.6 1.0
CA B:ALA109 4.4 9.2 1.0
C B:ALA109 4.5 10.4 1.0
C B:ALA108 4.5 9.8 1.0
N B:ALA109 4.7 9.3 1.0
CA B:THR119 4.7 8.9 1.0
CA B:LEU110 4.9 8.4 1.0
CAT B:H50201 4.9 18.1 0.5
OG B:SER117 4.9 12.1 1.0
OG A:SER115 5.0 19.6 1.0

Chlorine binding site 4 out of 4 in 4i85

Go back to Chlorine Binding Sites List in 4i85
Chlorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with CHF5074 at Neutral pH


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 Transthyretin in Complex with CHF5074 at Neutral pH within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:14.8
occ:0.50
CL2 B:H50201 0.0 14.8 0.5
CAP B:H50201 1.7 13.6 0.5
CAQ B:H50201 2.7 12.3 0.5
CAF B:H50201 2.8 13.0 0.5
CL1 B:H50201 3.2 15.1 0.5
CB B:SER117 3.4 9.6 1.0
OG B:SER117 3.8 12.1 1.0
CAG B:H50201 4.0 16.3 0.5
CAK B:H50201 4.0 14.7 0.5
CD2 B:LEU110 4.0 10.1 1.0
CB B:LEU110 4.4 8.8 1.0
CAR B:H50201 4.6 15.0 0.5
CA B:SER117 4.8 8.9 1.0
OG A:SER117 4.9 11.0 1.0
CG B:LEU110 4.9 10.0 1.0

Reference:

G.Zanotti, L.Cendron, C.Folli, P.Florio, B.P.Imbimbo, R.Berni. Structural Evidence For Native State Stabilization of A Conformationally Labile Amyloidogenic Transthyretin Variant By Fibrillogenesis Inhibitors. Febs Lett. V. 587 2325 2013.
ISSN: ISSN 0014-5793
PubMed: 23792159
DOI: 10.1016/J.FEBSLET.2013.06.016
Page generated: Sat Dec 12 10:44:55 2020

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