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Tin in PDB 3e94: Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment

Protein crystallography data

The structure of Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment, PDB code: 3e94 was solved by W.Bourguet, A.Le Maire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.63 / 1.90
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 64.028, 64.028, 111.882, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 22.5

Tin Binding Sites:

The binding sites of Tin atom in the Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment (pdb code 3e94). This binding sites where shown within 5.0 Angstroms radius around Tin atom.
In total 2 binding sites of Tin where determined in the Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment, PDB code: 3e94:
Jump to Tin binding site number: 1; 2;

Tin binding site 1 out of 2 in 3e94

Go back to Tin Binding Sites List in 3e94
Tin binding site 1 out of 2 in the Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Tin with other atoms in the Sn binding site number 1 of Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Sn1

b:22.3
occ:0.70
SN1 A:TBY1 0.0 22.3 0.7
C10 A:TBY1 1.1 16.8 0.3
C11 A:TBY1 1.1 13.4 0.3
SN1 A:TBY1 2.0 19.0 0.3
C10 A:TBY1 2.1 24.3 0.7
C2 A:TBY1 2.1 22.4 0.7
C6 A:TBY1 2.2 24.9 0.7
SG A:CYS432 2.4 16.7 0.7
C12 A:TBY1 2.5 15.2 0.3
C6 A:TBY1 2.6 18.1 0.3
C3 A:TBY1 3.0 23.5 0.7
C11 A:TBY1 3.0 25.0 0.7
C7 A:TBY1 3.0 23.4 0.7
SG A:CYS432 3.1 17.1 0.3
CB A:CYS432 3.1 17.5 1.0
C8 A:TBY1 3.4 18.2 0.3
C13 A:TBY1 3.4 14.4 0.3
C7 A:TBY1 3.4 18.7 0.3
C4 A:TBY1 3.5 24.2 0.7
CA A:CYS432 3.9 17.6 1.0
C2 A:TBY1 3.9 17.2 0.3
C8 A:TBY1 4.2 23.0 0.7
O A:CYS432 4.3 17.8 1.0
C5 A:TBY1 4.3 17.6 0.3
C A:CYS432 4.4 18.0 1.0
C12 A:TBY1 4.4 25.2 0.7
CG A:LEU436 4.6 21.3 1.0
CD1 A:LEU436 4.6 19.8 1.0
C9 A:TBY1 4.7 23.3 0.7
C5 A:TBY1 4.8 26.2 0.7
C9 A:TBY1 4.8 18.8 0.3
CD2 A:LEU436 4.8 20.3 1.0
C3 A:TBY1 4.8 18.7 0.3
CD1 A:ILE345 4.8 17.1 0.5

Tin binding site 2 out of 2 in 3e94

Go back to Tin Binding Sites List in 3e94
Tin binding site 2 out of 2 in the Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment


Mono view


Stereo pair view

A full contact list of Tin with other atoms in the Sn binding site number 2 of Crystal Structure of Rxralpha Ligand Binding Domain in Complex with Tributyltin and A Coactivator Fragment within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Sn1

b:19.0
occ:0.30
SN1 A:TBY1 0.0 19.0 0.3
C10 A:TBY1 0.6 24.3 0.7
C11 A:TBY1 1.7 25.0 0.7
SN1 A:TBY1 2.0 22.3 0.7
C10 A:TBY1 2.1 16.8 0.3
C2 A:TBY1 2.1 17.2 0.3
C6 A:TBY1 2.1 18.1 0.3
SG A:CYS432 2.4 17.1 0.3
C3 A:TBY1 2.8 23.5 0.7
C12 A:TBY1 2.8 25.2 0.7
C2 A:TBY1 2.9 22.4 0.7
C7 A:TBY1 3.0 18.7 0.3
C11 A:TBY1 3.0 13.4 0.3
C3 A:TBY1 3.0 18.7 0.3
C5 A:TBY1 3.2 17.6 0.3
C6 A:TBY1 3.3 24.9 0.7
C4 A:TBY1 3.4 24.2 0.7
CD1 A:ILE345 3.5 17.1 0.5
CB A:CYS432 3.5 17.5 1.0
C4 A:TBY1 3.6 18.5 0.3
C8 A:TBY1 3.7 18.2 0.3
SG A:CYS432 3.8 16.7 0.7
C5 A:TBY1 4.1 26.2 0.7
CA A:CYS432 4.1 17.6 1.0
C13 A:TBY1 4.1 24.9 0.7
CG1 A:ILE345 4.2 16.7 1.0
C12 A:TBY1 4.3 15.2 0.3
CG2 A:ILE345 4.6 16.1 1.0
C7 A:TBY1 4.6 23.4 0.7

Reference:

A.Le Maire, M.Grimaldi, D.Roecklin, S.Dagnino, V.Vivat-Hannah, P.Balaguer, W.Bourguet. Activation of Rxr-Ppar Heterodimers By Organotin Environmental Endocrine Disruptors Embo Rep. V. 10 367 2009.
ISSN: ISSN 1469-221X
PubMed: 19270714
DOI: 10.1038/EMBOR.2009.8
Page generated: Wed Dec 16 02:10:17 2020

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