Fluorine 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:

Caesium

(Cs)

3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan Synthase Indoline Quinonoid Structure with F9 Inhibitor in Alpha Site, PDB code: 3pr2:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine 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 Fluorine with other atoms in the F 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 A:F1 b:37.7 occ:1.00 F9F A:F9F1 0.0 37.7 1.0 C8 A:F9F1 1.3 38.0 1.0 F11 A:F9F1 2.2 38.4 1.0 F10 A:F9F1 2.2 38.0 1.0 O7 A:F9F1 2.2 36.7 1.0 O A:HOH376 3.0 28.5 1.0 O B:HOH565 3.1 31.5 1.0 O A:ALA129 3.4 25.5 1.0 O B:HOH553 3.4 30.3 1.0 CB B:PRO18 3.5 25.9 1.0 C1 A:F9F1 3.6 36.5 1.0 CG B:PRO18 4.0 25.6 1.0 CB A:ALA59 4.1 34.7 1.0 CB A:ALA129 4.1 24.9 1.0 CA B:PRO18 4.2 25.8 1.0 C A:ALA129 4.2 25.3 1.0 O A:HOH330 4.2 38.7 1.0 CA A:ALA129 4.2 25.0 1.0 C2 A:F9F1 4.4 35.8 1.0 C6 A:F9F1 4.7 36.6 1.0 N B:GLN19 4.8 26.4 1.0 CZ A:PHE212 4.9 42.0 1.0

Fluorine 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 Fluorine with other atoms in the F 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 A:F1 b:38.0 occ:1.00 F10 A:F9F1 0.0 38.0 1.0 C8 A:F9F1 1.3 38.0 1.0 F9F A:F9F1 2.2 37.7 1.0 F11 A:F9F1 2.2 38.4 1.0 O7 A:F9F1 2.3 36.7 1.0 C1 A:F9F1 2.9 36.5 1.0 C2 A:F9F1 3.1 35.8 1.0 O B:HOH565 3.2 31.5 1.0 O B:HOH553 3.7 30.3 1.0 CD1 A:LEU177 3.9 36.6 1.0 CG1 A:ILE153 3.9 33.2 1.0 CZ A:PHE212 3.9 42.0 1.0 O A:HOH376 4.0 28.5 1.0 CE1 A:PHE212 4.0 43.0 1.0 C6 A:F9F1 4.2 36.6 1.0 CD2 A:LEU177 4.3 35.8 1.0 C3 A:F9F1 4.4 35.7 1.0 CD1 A:ILE153 4.4 34.4 1.0 CG2 A:ILE153 4.5 33.0 1.0 CG A:LEU177 4.7 36.8 1.0 CB A:ILE153 4.8 32.9 1.0 CE2 A:PHE212 4.8 41.8 1.0

Fluorine 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 Fluorine with other atoms in the F 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 A:F1 b:38.4 occ:1.00 F11 A:F9F1 0.0 38.4 1.0 C8 A:F9F1 1.3 38.0 1.0 F9F A:F9F1 2.2 37.7 1.0 F10 A:F9F1 2.2 38.0 1.0 O7 A:F9F1 2.2 36.7 1.0 O A:HOH376 3.0 28.5 1.0 C1 A:F9F1 3.1 36.5 1.0 C2 A:F9F1 3.2 35.8 1.0 CD1 A:ILE153 3.4 34.4 1.0 CA A:ALA129 3.4 25.0 1.0 CD2 A:LEU127 3.5 26.1 1.0 O A:ALA129 3.6 25.5 1.0 CB A:ALA129 3.6 24.9 1.0 CG1 A:ILE153 3.7 33.2 1.0 C A:ALA129 4.0 25.3 1.0 C6 A:F9F1 4.4 36.6 1.0 O B:HOH553 4.4 30.3 1.0 N A:ALA129 4.5 25.0 1.0 C3 A:F9F1 4.5 35.7 1.0 CG A:LEU127 4.7 26.0 1.0 O B:HOH565 4.8 31.5 1.0 CD1 A:LEU127 4.8 25.0 1.0 CB A:ILE153 4.8 32.9 1.0 O A:VAL128 4.9 25.0 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