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Arsenic in PDB 1fyx: Crystal Structure of P681H Mutant of Tir Domain of Human TLR2

Protein crystallography data

The structure of Crystal Structure of P681H Mutant of Tir Domain of Human TLR2, PDB code: 1fyx was solved by Y.Xu, X.Tao, B.Shen, T.Horng, R.Medzhitov, J.L.Manley, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.80
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 122.100, 122.100, 92.100, 90.00, 90.00, 120.00
R / Rfree (%) 24.2 / 28.4

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Crystal Structure of P681H Mutant of Tir Domain of Human TLR2 (pdb code 1fyx). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 4 binding sites of Arsenic where determined in the Crystal Structure of P681H Mutant of Tir Domain of Human TLR2, PDB code: 1fyx:
Jump to Arsenic binding site number: 1; 2; 3; 4;

Arsenic binding site 1 out of 4 in 1fyx

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Arsenic binding site 1 out of 4 in the Crystal Structure of P681H Mutant of Tir Domain of Human TLR2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of P681H Mutant of Tir Domain of Human TLR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As640

b:0.1
occ:1.00
AS A:CAS640 0.0 0.1 1.0
SG A:CAS640 2.2 0.4 1.0
CB A:CAS640 3.3 0.5 1.0
O A:LYS695 3.7 64.0 1.0
CE1 A:HIS697 4.1 76.0 1.0
CA A:CAS640 4.2 0.2 1.0
C A:LYS695 4.2 69.9 1.0
ND1 A:HIS697 4.3 71.4 1.0
NE2 A:HIS697 4.4 71.2 1.0
O A:GLU694 4.7 73.3 1.0
N A:HIS697 4.7 57.4 1.0
N A:TYR641 4.7 93.1 1.0
N A:SER696 4.8 67.5 1.0
CG A:HIS697 4.8 68.2 1.0
CD2 A:HIS697 4.8 70.2 1.0
C A:SER696 4.8 59.4 1.0
CA A:LYS695 4.8 71.7 1.0
CA A:SER696 4.9 63.7 1.0

Arsenic binding site 2 out of 4 in 1fyx

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Arsenic binding site 2 out of 4 in the Crystal Structure of P681H Mutant of Tir Domain of Human TLR2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of P681H Mutant of Tir Domain of Human TLR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As673

b:84.1
occ:1.00
AS A:CAS673 0.0 84.1 1.0
SG A:CAS673 2.2 66.4 1.0
OH A:TYR641 3.2 97.4 1.0
CB A:CAS673 3.3 54.6 1.0
CZ A:TYR641 3.5 93.5 1.0
OG A:SER692 3.9 75.3 1.0
CA A:CAS673 3.9 50.5 1.0
CE2 A:TYR641 3.9 92.0 1.0
CE1 A:TYR641 4.2 93.3 1.0
CB A:ASP678 4.3 45.4 1.0
CB A:SER692 4.8 63.7 1.0
CD2 A:TYR641 4.8 90.2 1.0
C A:CAS673 4.8 50.3 1.0
O A:ASP678 4.8 62.8 1.0
OD2 A:ASP678 5.0 57.4 1.0

Arsenic binding site 3 out of 4 in 1fyx

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Arsenic binding site 3 out of 4 in the Crystal Structure of P681H Mutant of Tir Domain of Human TLR2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Crystal Structure of P681H Mutant of Tir Domain of Human TLR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As713

b:73.4
occ:1.00
AS A:CAS713 0.0 73.4 1.0
SG A:CAS713 2.2 77.4 1.0
CB A:CAS713 3.2 65.4 1.0
CA A:CAS713 4.6 54.1 1.0
C A:CAS713 4.8 49.1 1.0
CD1 A:LEU717 4.9 94.9 1.0

Arsenic binding site 4 out of 4 in 1fyx

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Arsenic binding site 4 out of 4 in the Crystal Structure of P681H Mutant of Tir Domain of Human TLR2


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Crystal Structure of P681H Mutant of Tir Domain of Human TLR2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As750

b:0.1
occ:1.00
AS A:CAS750 0.0 0.1 1.0
SG A:CAS750 2.2 0.3 1.0
O A:GLN747 3.3 72.1 1.0
CB A:CAS750 3.3 81.9 1.0
CA A:CAS750 3.8 68.9 1.0
N A:CAS750 4.3 66.7 1.0
C A:GLN747 4.5 74.2 1.0
CA A:ARG748 4.7 71.7 1.0
C A:ARG748 4.8 67.6 1.0
O A:ARG748 4.8 65.6 1.0

Reference:

Y.Xu, X.Tao, B.Shen, T.Horng, R.Medzhitov, J.L.Manley, L.Tong. Structural Basis For Signal Transduction By the Toll/Interleukin-1 Receptor Domains. Nature V. 408 111 2000.
ISSN: ISSN 0028-0836
PubMed: 11081518
DOI: 10.1038/35047056
Page generated: Tue Oct 27 16:46:35 2020

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