Fluorine in PDB 3a0u: Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type)

The structure of Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type), PDB code: 3a0u was solved by S.Yamada, H.Sugimoto, M.Kobayashi, A.Ohno, H.Nakamura, Y.Shiro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.66
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	32.978, 32.978, 196.968, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24

The structure of Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type) also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type) (pdb code 3a0u). 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 Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type), PDB code: 3a0u:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type)


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 Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:9.2 occ:1.00 F1 A:BEF202 0.0 9.2 1.0 BE A:BEF202 1.7 12.4 1.0 OG1 A:THR80 2.6 8.6 1.0 OD1 A:ASP52 2.7 6.3 1.0 F2 A:BEF202 2.7 8.3 1.0 N A:GLU54 2.8 8.6 1.0 F3 A:BEF202 2.8 10.3 1.0 N A:ILE53 3.0 7.9 1.0 CB A:THR80 3.3 7.4 1.0 CB A:ILE53 3.4 7.8 1.0 CA A:ILE53 3.5 7.6 1.0 C A:ILE53 3.6 8.5 1.0 CG A:ASP52 3.6 8.5 1.0 CB A:GLU54 3.7 10.1 1.0 CA A:THR80 3.7 7.1 1.0 CA A:GLU54 3.8 9.8 1.0 CG A:GLU54 3.8 11.5 1.0 N A:ALA81 4.1 6.6 1.0 C A:ASP52 4.2 8.2 1.0 OD2 A:ASP52 4.2 8.4 1.0 CG1 A:ILE53 4.4 7.8 1.0 MG A:MG201 4.4 10.1 1.0 CG2 A:ILE53 4.4 8.3 1.0 C A:THR80 4.5 6.7 1.0 CD2 A:TYR82 4.5 10.9 1.0 CA A:ASP52 4.5 7.3 1.0 O A:GLU54 4.6 10.6 1.0 C A:GLU54 4.7 10.3 1.0 CB A:ASP52 4.7 6.7 1.0 CD A:GLU54 4.7 11.7 1.0 CG2 A:THR80 4.7 8.0 1.0 O A:HOH132 4.7 14.7 1.0 O A:ILE53 4.8 8.7 1.0 O A:LEU79 4.8 6.3 1.0 N A:THR80 5.0 6.2 1.0 CE2 A:TYR82 5.0 11.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type)


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 Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:8.3 occ:1.00 F2 A:BEF202 0.0 8.3 1.0 BE A:BEF202 1.7 12.4 1.0 OD1 A:ASP52 2.7 6.3 1.0 N A:ALA81 2.7 6.6 1.0 F3 A:BEF202 2.7 10.3 1.0 F1 A:BEF202 2.7 9.2 1.0 NZ A:LYS100 2.8 8.1 1.0 O A:HOH132 2.9 14.7 1.0 CE A:LYS100 3.4 9.7 1.0 CA A:THR80 3.4 7.1 1.0 C A:THR80 3.5 6.7 1.0 CB A:ALA81 3.5 7.2 1.0 OG1 A:THR80 3.6 8.6 1.0 CA A:ALA81 3.7 7.3 1.0 O A:HOH120 3.8 10.3 1.0 CG A:ASP52 3.8 8.5 1.0 CD A:LYS100 3.8 8.2 1.0 CB A:THR80 4.1 7.4 1.0 MG A:MG201 4.2 10.1 1.0 O A:HOH127 4.2 14.2 1.0 OD2 A:ASP52 4.3 8.4 1.0 O A:LEU79 4.5 6.3 1.0 CD2 A:TYR82 4.6 10.9 1.0 CE2 A:TYR82 4.6 11.4 1.0 N A:THR80 4.6 6.2 1.0 O A:THR80 4.7 7.3 1.0 OD2 A:ASP8 4.8 8.8 1.0 C A:ALA81 4.8 7.3 1.0 O A:HOH149 4.8 19.6 1.0 N A:TYR82 4.8 7.4 1.0 CG A:LYS100 4.9 8.3 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type)


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 Response Regulator Protein Trra (TM1360) From Thermotoga Maritima in Complex with Mg(2+)- Bef (Wild Type) within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:10.3 occ:1.00 F3 A:BEF202 0.0 10.3 1.0 BE A:BEF202 1.7 12.4 1.0 MG A:MG201 1.8 10.1 1.0 OD1 A:ASP52 2.7 6.3 1.0 F2 A:BEF202 2.7 8.3 1.0 OD2 A:ASP52 2.8 8.4 1.0 O A:HOH120 2.8 10.3 1.0 F1 A:BEF202 2.8 9.2 1.0 O A:HOH125 2.8 13.3 1.0 O A:GLU54 2.9 10.6 1.0 O A:HOH132 3.0 14.7 1.0 CG A:ASP52 3.1 8.5 1.0 CB A:GLU54 3.3 10.1 1.0 N A:GLU54 3.5 8.6 1.0 CA A:GLU54 3.6 9.8 1.0 C A:GLU54 3.6 10.3 1.0 O A:HOH160 3.7 21.8 1.0 OD1 A:ASP9 3.9 9.5 1.0 NZ A:LYS100 4.2 8.1 1.0 CG A:GLU54 4.3 11.5 1.0 OE1 A:GLU10 4.6 18.2 1.0 CB A:ASP52 4.6 6.7 1.0 OE1 A:GLU54 4.6 14.3 1.0 C A:ILE53 4.6 8.5 1.0 N A:ILE53 4.6 7.9 1.0 CG A:ASP9 4.9 11.1 1.0 CD A:GLU54 4.9 11.7 1.0 N A:MET55 4.9 11.2 1.0 CE2 A:TYR82 5.0 11.4 1.0

S.Yamada, H.Sugimoto, M.Kobayashi, A.Ohno, H.Nakamura, Y.Shiro. Structure of Pas-Linked Histidine Kinase and the Response Regulator Complex Structure V. 17 1333 2009.
ISSN: ISSN 0969-2126
PubMed: 19836334
DOI: 10.1016/J.STR.2009.07.016