Arsenic in PDB 4llh: Substrate Bound Outward-Open State of the Symporter Betp

The structure of Substrate Bound Outward-Open State of the Symporter Betp, PDB code: 4llh was solved by C.Perez, B.Faust, C.Ziegler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.30 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	115.470, 129.690, 164.650, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 29

The structure of Substrate Bound Outward-Open State of the Symporter Betp also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	2 atoms

The binding sites of Arsenic atom in the Substrate Bound Outward-Open State of the Symporter Betp (pdb code 4llh). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 3 binding sites of Arsenic where determined in the Substrate Bound Outward-Open State of the Symporter Betp, PDB code: 4llh:
Jump to Arsenic binding site number: 1; 2; 3;

Arsenic binding site 1 out of 3 in the Substrate Bound Outward-Open State of the Symporter Betp


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Substrate Bound Outward-Open State of the Symporter Betp within 5.0Å range: probe atom residue distance (Å) B Occ A:As601 b:0.8 occ:1.00 AS1 A:1Y8601 0.0 0.8 1.0 C8 A:1Y8601 1.8 44.7 1.0 C7 A:1Y8601 1.8 0.2 1.0 C6 A:1Y8601 1.8 0.3 1.0 C5 A:1Y8601 2.0 0.4 1.0 C4 A:1Y8601 2.9 95.5 1.0 O6 A:1Y8601 3.4 95.3 1.0 CD2 A:TRP377 4.1 77.8 1.0 CZ3 A:TRP374 4.1 61.1 1.0 CE2 A:TRP373 4.2 88.5 1.0 CE2 A:TRP377 4.2 80.8 1.0 CZ2 A:TRP373 4.2 91.7 1.0 CE3 A:TRP377 4.3 75.1 1.0 CE3 A:TRP374 4.4 62.3 1.0 CH2 A:TRP374 4.4 61.8 1.0 CD2 A:TRP373 4.4 85.2 1.0 CG A:TRP377 4.4 72.9 1.0 CH2 A:TRP373 4.5 90.7 1.0 CZ2 A:TRP377 4.5 78.9 1.0 NE1 A:TRP373 4.5 84.9 1.0 NE1 A:TRP377 4.6 80.9 1.0 CZ3 A:TRP377 4.6 76.5 1.0 O A:GLY149 4.6 78.1 1.0 CD1 A:TRP377 4.7 78.2 1.0 CE3 A:TRP373 4.7 86.2 1.0 CZ3 A:TRP373 4.7 87.3 1.0 CH2 A:TRP377 4.7 77.9 1.0 N A:GLY151 4.8 89.1 1.0 OH A:TYR197 4.8 83.4 1.0 CD2 A:TRP374 4.8 65.1 1.0 CZ2 A:TRP374 4.9 62.6 1.0 CG A:TRP373 4.9 76.6 1.0 CD1 A:TRP373 5.0 81.4 1.0

Arsenic binding site 2 out of 3 in the Substrate Bound Outward-Open State of the Symporter Betp


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Substrate Bound Outward-Open State of the Symporter Betp within 5.0Å range: probe atom residue distance (Å) B Occ B:As601 b:0.1 occ:1.00 AS1 B:1Y8601 0.0 0.1 1.0 C8 B:1Y8601 1.8 0.4 1.0 C6 B:1Y8601 1.8 0.9 1.0 C7 B:1Y8601 1.8 0.3 1.0 C5 B:1Y8601 2.0 86.4 1.0 C4 B:1Y8601 3.0 96.3 1.0 O6 B:1Y8601 3.3 93.8 1.0 CD2 B:TRP373 4.0 57.9 1.0 CE2 B:TRP373 4.1 56.4 1.0 CD2 B:TRP374 4.3 56.9 1.0 CD2 B:TRP377 4.3 68.7 1.0 CE2 B:TRP374 4.3 57.9 1.0 CE3 B:TRP373 4.3 57.4 1.0 CG B:TRP373 4.3 54.5 1.0 NE1 B:TRP373 4.4 51.5 1.0 CZ2 B:TRP373 4.4 59.4 1.0 CE3 B:TRP374 4.5 63.8 1.0 CE2 B:TRP377 4.5 71.8 1.0 CZ2 B:TRP374 4.5 58.5 1.0 CE3 B:TRP377 4.5 68.7 1.0 CD1 B:TRP373 4.5 53.9 1.0 CG B:TRP377 4.6 63.7 1.0 CZ3 B:TRP374 4.6 67.6 1.0 CZ3 B:TRP373 4.6 57.8 1.0 CH2 B:TRP374 4.7 63.9 1.0 OH B:TYR197 4.7 50.5 1.0 CH2 B:TRP373 4.7 60.0 1.0 O B:TRP373 4.7 53.1 1.0 CG B:TRP374 4.7 55.3 1.0 NE1 B:TRP374 4.8 62.1 1.0 NE1 B:TRP377 4.8 68.6 1.0 O B:GLY149 4.8 68.6 1.0 CZ2 B:TRP377 4.9 75.3 1.0 CD1 B:TRP377 4.9 65.8 1.0 CZ3 B:TRP377 4.9 70.7 1.0 C B:TRP373 4.9 51.3 1.0 CA B:TRP374 5.0 47.2 1.0 CD1 B:TRP374 5.0 63.0 1.0

Arsenic binding site 3 out of 3 in the Substrate Bound Outward-Open State of the Symporter Betp


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Substrate Bound Outward-Open State of the Symporter Betp within 5.0Å range: probe atom residue distance (Å) B Occ C:As603 b:0.7 occ:1.00 AS1 C:1Y8603 0.0 0.7 1.0 C6 C:1Y8603 1.7 48.0 1.0 C8 C:1Y8603 1.7 71.0 1.0 C7 C:1Y8603 1.8 0.6 1.0 C5 C:1Y8603 2.0 94.1 1.0 C4 C:1Y8603 3.0 89.8 1.0 OD2 C:ASP153 3.6 87.3 1.0 OD1 C:ASP153 3.9 90.4 1.0 CG C:ASP153 4.0 87.6 1.0 O C:ALA148 4.2 68.9 1.0 O6 C:1Y8603 4.2 89.7 1.0 O C:HOH716 4.2 40.2 1.0 CG2 C:VAL381 4.8 34.2 1.0 CZ3 C:TRP377 4.9 70.4 1.0 CE3 C:TRP377 4.9 60.0 1.0

C.Perez, B.Faust, A.R.Mehdipour, K.A.Francesconi, L.R.Forrest, C.Ziegler. Substrate-Bound Outward-Open State of the Betaine Transporter Betp Provides Insights Into Na(+) Coupling. Nat Commun V. 5 4231 2014.
ISSN: ESSN 2041-1723
PubMed: 25023443
DOI: 10.1038/NCOMMS5231