Fluorine in PDB 6oaq: Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State

The structure of Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State, PDB code: 6oaq was solved by S.Heewhan, R.Zhong, Z.Xiaoli, B.Sepalika, Y.Xiaojing, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.29 / 2.54
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.526, 73.526, 253.591, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.1

The structure of Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State (pdb code 6oaq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State, PDB code: 6oaq:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


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 A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:79.6 occ:1.00 F1 A:BEF401 0.0 79.6 1.0 BE A:BEF401 1.8 37.0 1.0 OG1 A:THR89 2.5 65.3 1.0 N A:ARG61 2.7 66.7 1.0 F2 A:BEF401 2.9 61.5 1.0 F3 A:BEF401 2.9 87.4 1.0 OD1 A:ASP59 3.1 74.5 1.0 CB A:TYR60 3.3 68.5 1.0 CB A:THR89 3.3 63.4 1.0 CB A:ARG61 3.4 83.0 1.0 N A:TYR60 3.5 68.4 1.0 C A:TYR60 3.6 68.7 1.0 CA A:TYR60 3.6 68.7 1.0 CA A:ARG61 3.6 72.5 1.0 CB A:GLN91 3.8 0.4 1.0 CG A:ASP59 3.8 69.5 1.0 CD2 A:TYR60 3.9 81.6 1.0 CA A:THR89 4.0 67.6 1.0 OD2 A:ASP59 4.0 71.7 1.0 CG A:TYR60 4.1 75.0 1.0 N A:GLN91 4.1 82.8 1.0 CG A:GLN91 4.1 0.2 1.0 CG A:ARG61 4.2 97.1 1.0 N A:GLY90 4.3 67.0 1.0 O A:ARG61 4.4 75.8 1.0 CA A:GLN91 4.4 94.0 1.0 MG A:MG403 4.4 65.7 1.0 C A:ARG61 4.5 74.3 1.0 O A:GLN91 4.5 88.6 1.0 CD A:ARG61 4.6 0.1 1.0 C A:GLN91 4.6 89.9 1.0 C A:ASP59 4.6 65.1 1.0 C A:THR89 4.6 70.9 1.0 CG2 A:THR89 4.6 67.0 1.0 O A:TYR60 4.7 72.7 1.0 NZ A:LYS111 4.8 72.3 1.0 O A:ILE88 4.9 67.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


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 A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:61.5 occ:1.00 F2 A:BEF401 0.0 61.5 1.0 BE A:BEF401 1.8 37.0 1.0 NZ A:LYS111 2.2 72.3 1.0 N A:GLY90 2.7 67.0 1.0 OD1 A:ASP59 2.8 74.5 1.0 F3 A:BEF401 2.8 87.4 1.0 F1 A:BEF401 2.9 79.6 1.0 CA A:THR89 3.3 67.6 1.0 CE A:LYS111 3.3 72.0 1.0 OG1 A:THR89 3.4 65.3 1.0 C A:THR89 3.5 70.9 1.0 CD A:LYS111 3.5 77.3 1.0 CA A:GLY90 3.8 73.1 1.0 CG A:ASP59 3.8 69.5 1.0 CB A:THR89 3.9 63.4 1.0 N A:GLN91 3.9 82.8 1.0 OD2 A:ASP59 4.0 71.7 1.0 O A:HOH501 4.1 69.2 1.0 C A:GLY90 4.3 78.5 1.0 O A:ILE88 4.3 67.2 1.0 MG A:MG403 4.3 65.7 1.0 CG A:GLN91 4.4 0.2 1.0 N A:THR89 4.5 68.8 1.0 CG A:LYS111 4.6 78.7 1.0 O A:THR89 4.7 73.7 1.0 CB A:GLN91 4.8 0.4 1.0 OD2 A:ASP12 4.8 75.9 1.0 C A:ILE88 4.8 65.7 1.0 CA A:GLN91 5.0 94.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of A Dual Sensor Histidine Kinase in BEF3- Bound State


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 A Dual Sensor Histidine Kinase in BEF3- Bound State within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:87.4 occ:1.00 F3 A:BEF401 0.0 87.4 1.0 BE A:BEF401 1.8 37.0 1.0 MG A:MG403 2.1 65.7 1.0 F2 A:BEF401 2.8 61.5 1.0 F1 A:BEF401 2.9 79.6 1.0 O A:HOH513 2.9 70.5 1.0 OD2 A:ASP59 3.0 71.7 1.0 O A:HOH501 3.1 69.2 1.0 O A:ARG61 3.2 75.8 1.0 CB A:ARG61 3.4 83.0 1.0 OD1 A:ASP59 3.5 74.5 1.0 CG A:ASP59 3.7 69.5 1.0 N A:ARG61 3.9 66.7 1.0 CA A:ARG61 3.9 72.5 1.0 NZ A:LYS111 4.0 72.3 1.0 C A:ARG61 4.0 74.3 1.0 CG A:GLN91 4.1 0.2 1.0 OD1 A:ASP13 4.2 85.9 1.0 CG A:ARG61 4.7 97.1 1.0 CB A:GLN91 4.8 0.4 1.0 CD A:ARG61 4.8 0.1 1.0 OD2 A:ASP13 4.9 86.9 1.0 OG1 A:THR89 4.9 65.3 1.0 OD1 A:ASP12 4.9 80.2 1.0

H.Shin, Z.Ren, X.Zeng, S.Bandara, X.Yang. Structural Basis of Molecular Logic or in A Dual-Sensor Histidine Kinase. Proc.Natl.Acad.Sci.Usa V. 116 19973 2019.
ISSN: ESSN 1091-6490
PubMed: 31527275
DOI: 10.1073/PNAS.1910855116