Fluorine in PDB 5xi7: Crystal Structure of T2R-Ttl Bound with Po-7

The structure of Crystal Structure of T2R-Ttl Bound with Po-7, PDB code: 5xi7 was solved by Y.Chu, Y.Wang, J.Yang, W.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	119.17 / 2.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.251, 157.375, 182.467, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.6

The structure of Crystal Structure of T2R-Ttl Bound with Po-7 also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Calcium	(Ca)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of T2R-Ttl Bound with Po-7 (pdb code 5xi7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of T2R-Ttl Bound with Po-7, PDB code: 5xi7:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:F506 b:60.3 occ:1.00 FAG B:PO7506 0.0 60.3 1.0 CAS B:PO7506 1.3 55.8 1.0 CAK B:PO7506 2.3 54.9 1.0 CAT B:PO7506 2.4 53.2 1.0 CAH B:PO7506 2.9 47.8 1.0 ND2 B:ASN165 3.1 37.5 1.0 CE1 B:TYR200 3.3 39.2 1.0 CAJ B:PO7506 3.6 58.1 1.0 OE2 B:GLU198 3.6 41.3 1.0 CB B:ASN165 3.6 37.7 1.0 CAM B:PO7506 3.6 55.2 1.0 CG B:ASN165 3.7 37.5 1.0 OH B:TYR200 4.0 40.2 1.0 CZ B:TYR200 4.1 40.2 1.0 CAR B:PO7506 4.1 59.7 1.0 CD1 B:TYR200 4.1 39.2 1.0 CAY B:PO7506 4.3 44.4 1.0 CZ B:PHE167 4.3 35.7 1.0 CD2 B:LEU250 4.4 39.1 1.0 CD B:GLU198 4.4 40.6 1.0 CE1 B:PHE167 4.7 35.8 1.0 OD1 B:ASN165 4.8 37.6 1.0 OE1 B:GLU198 4.9 42.8 1.0 CG2 B:VAL236 5.0 47.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ B:F506 b:66.7 occ:1.00 FAF B:PO7506 0.0 66.7 1.0 CAR B:PO7506 1.3 59.7 1.0 CAM B:PO7506 2.3 55.2 1.0 CAJ B:PO7506 2.3 58.1 1.0 CD1 B:LEU240 2.8 53.5 1.0 CG B:LEU240 3.1 52.4 1.0 CB B:LEU240 3.5 51.9 1.0 CA B:THR237 3.5 47.7 1.0 CAT B:PO7506 3.6 53.2 1.0 CAK B:PO7506 3.6 54.9 1.0 O B:VAL236 3.6 48.9 1.0 O B:THR237 4.0 46.6 1.0 CAS B:PO7506 4.0 55.8 1.0 C B:THR237 4.1 48.0 1.0 CB B:THR237 4.2 48.2 1.0 CG2 B:THR237 4.3 48.2 1.0 CD2 B:LEU250 4.3 39.1 1.0 OH B:TYR50 4.3 39.8 1.0 C B:VAL236 4.4 46.9 1.0 N B:LEU240 4.4 49.7 1.0 N B:THR237 4.4 46.2 1.0 CD2 B:LEU240 4.5 53.9 1.0 CA B:LEU240 4.6 51.1 1.0 CD1 B:ILE4 4.6 42.7 1.0 SG B:CYS239 4.6 57.5 1.0 NAP B:PO7506 4.7 42.7 1.0 CAH B:PO7506 4.7 47.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ D:F503 b:67.2 occ:1.00 FAG D:PO7503 0.0 67.2 1.0 CAS D:PO7503 1.3 66.3 1.0 CAK D:PO7503 2.3 66.7 1.0 CAT D:PO7503 2.4 65.3 1.0 ND2 D:ASN165 2.4 60.8 1.0 CAH D:PO7503 2.9 62.9 1.0 CE2 D:TYR200 3.2 73.7 1.0 CG D:ASN165 3.5 58.4 1.0 CAJ D:PO7503 3.6 67.9 1.0 CB D:ASN165 3.6 58.0 1.0 CAM D:PO7503 3.6 66.7 1.0 CZ D:PHE167 3.8 60.7 1.0 CD2 D:TYR200 3.9 71.9 1.0 CAR D:PO7503 4.1 68.0 1.0 CZ D:TYR200 4.1 77.6 1.0 OE2 D:GLU198 4.2 68.0 1.0 CE2 D:PHE167 4.2 60.3 1.0 CAY D:PO7503 4.3 60.0 1.0 OH D:TYR200 4.3 84.1 1.0 CD2 D:LEU250 4.3 55.0 1.0 CE1 D:PHE167 4.6 59.9 1.0 OD1 D:ASN165 4.6 56.4 1.0 CD D:GLU198 4.8 66.9 1.0 CG D:GLU198 4.8 65.5 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of T2R-Ttl Bound with Po-7


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of T2R-Ttl Bound with Po-7 within 5.0Å range: probe atom residue distance (Å) B Occ D:F503 b:68.1 occ:1.00 FAF D:PO7503 0.0 68.1 1.0 CAR D:PO7503 1.2 68.0 1.0 CAM D:PO7503 2.2 66.7 1.0 CAJ D:PO7503 2.3 67.9 1.0 CD1 D:LEU240 2.8 73.0 1.0 CG D:LEU240 2.9 70.6 1.0 CA D:THR237 3.5 62.0 1.0 CAT D:PO7503 3.5 65.3 1.0 CAK D:PO7503 3.5 66.7 1.0 O D:VAL236 3.6 61.0 1.0 CB D:LEU240 3.6 67.8 1.0 CAS D:PO7503 4.0 66.3 1.0 CB D:THR237 4.0 64.4 1.0 CG2 D:THR237 4.1 64.0 1.0 O D:THR237 4.1 64.5 1.0 C D:THR237 4.2 62.5 1.0 CD2 D:LEU240 4.2 70.9 1.0 N D:LEU240 4.4 65.7 1.0 N D:THR237 4.4 60.1 1.0 C D:VAL236 4.4 59.2 1.0 OH D:TYR50 4.5 55.6 1.0 CD2 D:LEU250 4.5 55.0 1.0 CA D:LEU240 4.7 66.5 1.0 NAP D:PO7503 4.7 57.4 1.0 CAH D:PO7503 4.7 62.9 1.0 CD1 D:ILE4 4.8 69.0 1.0 CAY D:PO7503 5.0 60.0 1.0

Y.Chu, Y.Wang, J.Yang, W.Li. Synthesis, Biological Evaluation and X-Ray Structure of Anti-Microtubule Agents To Be Published.