Caesium in PDB 3pr2: Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site

All present enzymatic activity of Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site:
4.2.1.20;

The structure of Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site, PDB code: 3pr2 was solved by J.Lai, D.Niks, Y.Wang, T.Domratcheva, T.R.M.Barends, F.Schwarz, R.A.Olsen, D.W.Elliott, M.Q.Fatmi, C.A.Chang, I.Schlichting, M.F.Dunn, L.J.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.51 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	184.170, 60.620, 67.380, 90.00, 94.62, 90.00
R / Rfree (%)	19.8 / 22.7

The structure of Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Caesium atom in the Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site (pdb code 3pr2). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 3 binding sites of Caesium where determined in the Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site, PDB code: 3pr2:
Jump to Caesium binding site number: 1; 2; 3;

Caesium binding site 1 out of 3 in the Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cs394 b:31.4 occ:1.00 O B:THR71 3.1 19.3 1.0 O B:THR69 3.1 22.6 1.0 O B:HOH588 3.2 43.0 1.0 OG1 B:THR66 3.3 24.3 1.0 O B:THR66 3.6 24.4 1.0 O B:HOH597 3.6 35.9 1.0 CB B:THR66 3.9 24.8 1.0 C B:THR66 4.0 24.6 1.0 C B:THR71 4.1 19.4 1.0 C B:THR69 4.1 22.5 1.0 OG1 B:THR69 4.4 21.7 1.0 N B:THR71 4.4 19.8 1.0 OE1 B:GLN63 4.5 43.5 1.0 NE2 B:GLN63 4.6 43.6 1.0 N B:ALA67 4.6 24.9 1.0 CA B:THR66 4.7 25.2 1.0 O B:HOH401 4.7 18.9 1.0 N B:THR69 4.7 24.2 1.0 CA B:ALA67 4.8 25.4 1.0 C B:ARG70 4.9 20.6 1.0 OG1 B:THR72 4.9 21.6 1.0 CA B:ARG70 4.9 21.3 1.0 CD B:GLN63 4.9 41.7 1.0 N B:THR72 4.9 20.2 1.0 CA B:THR71 4.9 19.1 1.0 N B:ARG70 4.9 21.7 1.0 CA B:THR69 5.0 22.9 1.0

Caesium binding site 2 out of 3 in the Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cs395 b:33.0 occ:1.00 O B:HOH514 2.4 15.3 1.0 O B:PHE306 2.9 24.6 1.0 O B:GLY232 3.0 22.9 1.0 O B:GLY268 3.0 20.5 1.0 O B:SER308 3.3 22.1 1.0 O B:LEU304 3.4 23.9 1.0 O B:VAL231 3.8 20.8 1.0 C B:GLY232 3.9 22.3 1.0 C B:PHE306 4.0 24.6 1.0 C B:GLY268 4.1 19.9 1.0 CA B:GLY232 4.1 21.9 1.0 CD B:PRO270 4.2 19.5 1.0 CD B:PRO257 4.4 16.0 1.0 CB B:PHE306 4.4 25.2 1.0 N B:PHE306 4.4 24.6 1.0 C B:SER308 4.5 22.2 1.0 C B:LEU304 4.5 24.0 1.0 CA B:PHE306 4.5 25.1 1.0 C B:VAL231 4.6 20.5 1.0 CG B:PRO270 4.6 21.0 1.0 CD2 B:PHE306 4.6 27.5 1.0 CA B:GLY268 4.7 20.1 1.0 CG B:PRO257 4.7 16.7 1.0 N B:SER308 4.8 22.8 1.0 OE2 B:GLU256 4.8 22.4 1.0 N B:GLY232 4.8 20.8 1.0

Caesium binding site 3 out of 3 in the Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cs1 b:69.6 occ:0.50 O B:PRO56 3.2 20.3 1.0 O B:GLY54 3.4 21.9 1.0 O B:HOH469 3.7 21.7 1.0 O B:HOH439 4.0 34.4 1.0 C B:PRO56 4.4 20.6 1.0 C B:GLY54 4.4 21.4 1.0 N B:PRO56 4.9 21.2 1.0 C B:ARG55 4.9 21.5 1.0

J.Lai, D.Niks, Y.Wang, T.Domratcheva, T.R.Barends, F.Schwarz, R.A.Olsen, D.W.Elliott, M.Q.Fatmi, C.E.Chang, I.Schlichting, M.F.Dunn, L.J.Mueller. X-Ray and uc(Nmr) Crystallography in An Enzyme Active Site: the Indoline Quinonoid Intermediate in Tryptophan Synthase. J.Am.Chem.Soc. V. 133 4 2011.
ISSN: ISSN 0002-7863
PubMed: 21142052
DOI: 10.1021/JA106555C