Fluorine in PDB 6azr: Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex

The structure of Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex, PDB code: 6azr was solved by J.Rose, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.50 / 3.63
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	178.458, 98.336, 71.458, 90.00, 109.80, 90.00
R / Rfree (%)	20.8 / 24

The structure of Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex (pdb code 6azr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex, PDB code: 6azr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex


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 the T264A HK853CP-BEF3-RR468 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F53 b:0.5 occ:1.00 F1 B:BFD53 0.0 0.5 1.0 BE B:BFD53 1.4 98.0 1.0 MG B:MG201 2.1 82.4 1.0 OD2 B:BFD53 2.2 77.1 1.0 F3 B:BFD53 2.2 99.4 1.0 F2 B:BFD53 2.2 99.8 1.0 OD1 B:BFD53 2.3 96.9 1.0 CG B:BFD53 2.5 83.2 1.0 O B:MET55 3.0 93.5 1.0 N B:MET55 3.8 93.9 1.0 CB B:MET55 3.8 98.5 1.0 C B:MET55 3.8 94.2 1.0 OD1 B:ASP10 3.9 95.3 1.0 CA B:MET55 4.0 95.6 1.0 CB B:BFD53 4.0 78.2 1.0 NZ B:LYS105 4.2 72.1 1.0 CE B:MET55 4.3 96.6 1.0 N B:ILE54 4.4 86.6 1.0 OD2 B:ASP10 4.5 85.2 1.0 CG B:ASP10 4.6 90.0 1.0 N B:ALA84 4.7 91.5 1.0 C B:ILE54 4.7 92.1 1.0 OD2 B:ASP9 4.7 79.0 1.0 CA B:BFD53 4.8 78.8 1.0 CG B:MET55 4.9 0.2 1.0 CB B:ALA84 4.9 92.9 1.0 OD1 B:ASP9 5.0 80.1 1.0 C B:BFD53 5.0 84.3 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex


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 the T264A HK853CP-BEF3-RR468 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F53 b:99.8 occ:1.00 F2 B:BFD53 0.0 99.8 1.0 BE B:BFD53 1.4 98.0 1.0 F3 B:BFD53 2.2 99.4 1.0 F1 B:BFD53 2.2 0.5 1.0 OD1 B:BFD53 2.3 96.9 1.0 N B:ALA84 2.6 91.5 1.0 CG B:BFD53 3.3 83.2 1.0 CB B:ALA84 3.3 92.9 1.0 C B:THR83 3.4 87.5 1.0 CA B:THR83 3.4 83.6 1.0 NZ B:LYS105 3.5 72.1 1.0 CA B:ALA84 3.5 93.0 1.0 OD2 B:BFD53 3.6 77.1 1.0 CE B:LYS105 3.7 69.7 1.0 OG1 B:THR83 3.9 94.7 1.0 CD B:LYS105 3.9 70.8 1.0 O B:LEU82 4.1 80.3 1.0 CB B:THR83 4.2 86.1 1.0 MG B:MG201 4.2 82.4 1.0 CE B:MET55 4.4 96.6 1.0 N B:THR83 4.5 82.4 1.0 O B:THR83 4.5 86.4 1.0 N B:LYS85 4.6 93.9 1.0 C B:ALA84 4.6 97.4 1.0 N B:ILE54 4.6 86.6 1.0 CB B:BFD53 4.7 78.2 1.0 C B:LEU82 4.7 81.5 1.0 N B:MET55 4.8 93.9 1.0 CG B:LYS105 4.8 71.0 1.0 CA B:BFD53 5.0 78.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex


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 the T264A HK853CP-BEF3-RR468 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F53 b:99.4 occ:1.00 F3 B:BFD53 0.0 99.4 1.0 BE B:BFD53 1.4 98.0 1.0 F2 B:BFD53 2.2 99.8 1.0 F1 B:BFD53 2.2 0.5 1.0 OD1 B:BFD53 2.3 96.9 1.0 N B:MET55 2.7 93.9 1.0 N B:ILE54 3.3 86.6 1.0 CB B:MET55 3.3 98.5 1.0 OG1 B:THR83 3.3 94.7 1.0 CG B:BFD53 3.4 83.2 1.0 CA B:MET55 3.5 95.6 1.0 CE B:MET55 3.6 96.6 1.0 C B:ILE54 3.6 92.1 1.0 CA B:ILE54 3.7 84.6 1.0 N B:ALA84 3.7 91.5 1.0 CB B:ILE54 3.7 80.7 1.0 CG B:MET55 3.8 0.2 1.0 OD2 B:BFD53 3.8 77.1 1.0 O B:MET55 3.9 93.5 1.0 CB B:THR83 4.1 86.1 1.0 CA B:THR83 4.1 83.6 1.0 MG B:MG201 4.1 82.4 1.0 C B:MET55 4.1 94.2 1.0 C B:BFD53 4.4 84.3 1.0 C B:THR83 4.5 87.5 1.0 SD B:MET55 4.5 0.2 1.0 N B:LYS85 4.5 93.9 1.0 CB B:ALA84 4.6 92.9 1.0 CB B:BFD53 4.6 78.2 1.0 CG2 B:ILE54 4.6 87.3 1.0 CA B:ALA84 4.7 93.0 1.0 CA B:BFD53 4.7 78.8 1.0 CG1 B:ILE54 4.8 74.8 1.0 O B:ILE54 4.8 93.8 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex


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 the T264A HK853CP-BEF3-RR468 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F53 b:0.3 occ:1.00 F1 D:BFD53 0.0 0.3 1.0 BE D:BFD53 1.4 93.1 1.0 MG D:MG201 2.1 76.8 1.0 OD2 D:BFD53 2.2 78.3 1.0 F3 D:BFD53 2.2 94.7 1.0 F2 D:BFD53 2.2 91.5 1.0 OD1 D:BFD53 2.3 93.3 1.0 CG D:BFD53 2.6 80.6 1.0 O D:MET55 2.8 92.8 1.0 N D:MET55 3.2 87.3 1.0 CB D:MET55 3.2 94.5 1.0 C D:MET55 3.5 93.6 1.0 CA D:MET55 3.5 91.8 1.0 OD1 D:ASP10 4.0 97.0 1.0 NZ D:LYS105 4.1 66.3 1.0 CB D:BFD53 4.1 78.3 1.0 N D:ILE54 4.1 85.3 1.0 C D:ILE54 4.2 82.5 1.0 CG D:MET55 4.3 89.2 1.0 OD2 D:ASP9 4.4 84.5 1.0 OD2 D:ASP10 4.7 94.3 1.0 CA D:ILE54 4.7 79.4 1.0 C D:BFD53 4.7 84.2 1.0 N D:MET56 4.7 96.7 1.0 CA D:BFD53 4.7 74.8 1.0 N D:ALA84 4.8 83.2 1.0 CG D:ASP10 4.8 94.7 1.0 CG D:MET56 5.0 88.4 1.0 CE D:LYS105 5.0 61.6 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F53 b:91.5 occ:1.00 F2 D:BFD53 0.0 91.5 1.0 BE D:BFD53 1.4 93.1 1.0 F1 D:BFD53 2.2 0.3 1.0 F3 D:BFD53 2.2 94.7 1.0 OD1 D:BFD53 2.3 93.3 1.0 N D:ALA84 2.8 83.2 1.0 NZ D:LYS105 3.0 66.3 1.0 CE D:LYS105 3.3 61.6 1.0 CA D:THR83 3.4 81.8 1.0 CG D:BFD53 3.4 80.6 1.0 C D:THR83 3.5 83.1 1.0 CD D:LYS105 3.5 69.7 1.0 CB D:ALA84 3.6 86.8 1.0 OD2 D:BFD53 3.7 78.3 1.0 CA D:ALA84 3.8 85.9 1.0 MG D:MG201 3.9 76.8 1.0 O D:LEU82 3.9 79.9 1.0 OG1 D:THR83 4.0 95.8 1.0 CB D:THR83 4.2 88.7 1.0 N D:THR83 4.4 79.5 1.0 CG D:LYS105 4.5 71.0 1.0 O D:THR83 4.5 81.7 1.0 C D:LEU82 4.6 81.2 1.0 N D:MET55 4.7 87.3 1.0 N D:ILE54 4.7 85.3 1.0 OD2 D:ASP9 4.7 84.5 1.0 CB D:BFD53 4.7 78.3 1.0 CB D:MET55 4.8 94.5 1.0 O D:MET55 5.0 92.8 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the T264A HK853CP-BEF3-RR468 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F53 b:94.7 occ:1.00 F3 D:BFD53 0.0 94.7 1.0 BE D:BFD53 1.4 93.1 1.0 F1 D:BFD53 2.2 0.3 1.0 F2 D:BFD53 2.2 91.5 1.0 OD1 D:BFD53 2.3 93.3 1.0 N D:MET55 2.7 87.3 1.0 OG1 D:THR83 2.9 95.8 1.0 N D:ILE54 3.0 85.3 1.0 CG D:BFD53 3.3 80.6 1.0 CB D:ILE54 3.4 76.3 1.0 CB D:THR83 3.5 88.7 1.0 CA D:ILE54 3.5 79.4 1.0 CA D:THR83 3.5 81.8 1.0 N D:ALA84 3.5 83.2 1.0 C D:ILE54 3.5 82.5 1.0 CB D:MET55 3.5 94.5 1.0 CA D:MET55 3.6 91.8 1.0 OD2 D:BFD53 3.7 78.3 1.0 CG D:MET55 3.9 89.2 1.0 C D:THR83 4.0 83.1 1.0 C D:BFD53 4.1 84.2 1.0 O D:MET55 4.2 92.8 1.0 MG D:MG201 4.3 76.8 1.0 C D:MET55 4.4 93.6 1.0 CG2 D:ILE54 4.4 88.9 1.0 CG1 D:ILE54 4.5 66.8 1.0 CA D:BFD53 4.5 74.8 1.0 O D:LEU82 4.5 79.9 1.0 CB D:BFD53 4.5 78.3 1.0 CA D:ALA84 4.6 85.9 1.0 O D:ILE54 4.7 82.9 1.0 CB D:ALA84 4.7 86.8 1.0 N D:THR83 4.7 79.5 1.0 N D:LYS85 4.9 94.3 1.0 NZ D:LYS105 4.9 66.3 1.0 CG D:LYS85 4.9 93.2 1.0 CG2 D:THR83 4.9 86.2 1.0

Y.Liu, J.Rose, S.Huang, Y.Hu, Q.Wu, D.Wang, C.Li, M.Liu, P.Zhou, L.Jiang. A pH-Gated Conformational Switch Regulates the Phosphatase Activity of Bifunctional Hiska-Family Histidine Kinases. Nat Commun V. 8 2104 2017.
ISSN: ESSN 2041-1723
PubMed: 29235472
DOI: 10.1038/S41467-017-02310-9