Fluorine in PDB 3olv: Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex

The structure of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex, PDB code: 3olv was solved by R.M.Immormino, R.B.Bourret, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.80 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	41.477, 44.799, 48.069, 69.23, 68.01, 66.16
R / Rfree (%)	17.4 / 20.9

The structure of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex (pdb code 3olv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex, PDB code: 3olv:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F131 b:24.5 occ:1.00 F1 A:BEF131 0.0 24.5 1.0 BE A:BEF131 1.4 23.5 1.0 F3 A:BEF131 2.3 22.3 1.0 F2 A:BEF131 2.3 22.9 1.0 OD1 A:ASP57 2.5 21.4 1.0 OG1 A:THR87 2.7 21.0 1.0 N A:ASN59 2.8 21.4 1.0 N A:TRP58 3.1 22.5 1.0 CB A:TRP58 3.4 23.2 1.0 CG A:ASP57 3.4 23.9 1.0 CA A:TRP58 3.5 21.1 1.0 ND2 A:ASN59 3.5 27.2 1.0 CB A:THR87 3.5 22.0 1.0 C A:TRP58 3.6 20.1 1.0 CG A:ASN59 3.7 24.7 1.0 CB A:ASN59 3.7 21.9 1.0 CA A:ASN59 3.8 23.5 1.0 N A:VAL88 3.9 21.2 1.0 OD2 A:ASP57 3.9 21.9 1.0 CA A:THR87 3.9 22.6 1.0 CG2 A:VAL88 4.1 23.9 1.0 MG A:MG130 4.2 19.7 1.0 C A:ASP57 4.2 20.7 1.0 OD1 A:ASN59 4.4 29.4 1.0 C A:THR87 4.4 24.2 1.0 O A:ASN59 4.5 22.8 1.0 CG A:GLU89 4.5 29.0 1.0 CA A:ASP57 4.6 19.7 1.0 CB A:ASP57 4.6 19.4 1.0 CG A:TRP58 4.6 23.5 1.0 C A:ASN59 4.6 25.4 1.0 N A:GLU89 4.7 24.0 1.0 O A:TRP58 4.8 25.1 1.0 NZ A:LYS109 4.9 20.5 1.0 CA A:VAL88 4.9 23.4 1.0 O A:VAL86 4.9 23.2 1.0 CG2 A:THR87 5.0 21.6 1.0

Fluorine binding site 2 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F131 b:22.9 occ:1.00 F2 A:BEF131 0.0 22.9 1.0 BE A:BEF131 1.4 23.5 1.0 MG A:MG130 2.2 19.7 1.0 F1 A:BEF131 2.3 24.5 1.0 F3 A:BEF131 2.3 22.3 1.0 OD1 A:ASP57 2.7 21.4 1.0 O A:HOH137 2.9 23.8 1.0 OD2 A:ASP57 3.0 21.9 1.0 O A:HOH136 3.1 22.7 1.0 CG A:ASP57 3.2 23.9 1.0 CB A:ASN59 3.3 21.9 1.0 O A:ASN59 3.3 22.8 1.0 N A:ASN59 3.6 21.4 1.0 ND2 A:ASN59 3.7 27.2 1.0 CA A:ASN59 3.8 23.5 1.0 CG A:ASN59 3.9 24.7 1.0 C A:ASN59 4.0 25.4 1.0 CG2 A:VAL88 4.3 23.9 1.0 NZ A:LYS109 4.3 20.5 1.0 OD1 A:ASP13 4.4 21.3 1.0 N A:TRP58 4.5 22.5 1.0 C A:TRP58 4.6 20.1 1.0 CB A:ASP57 4.7 19.4 1.0 OG1 A:THR87 4.9 21.0 1.0 N A:VAL88 4.9 21.2 1.0

Fluorine binding site 3 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F131 b:22.3 occ:1.00 F3 A:BEF131 0.0 22.3 1.0 BE A:BEF131 1.4 23.5 1.0 F1 A:BEF131 2.3 24.5 1.0 F2 A:BEF131 2.3 22.9 1.0 OD1 A:ASP57 2.5 21.4 1.0 N A:VAL88 2.9 21.2 1.0 NZ A:LYS109 2.9 20.5 1.0 CG2 A:VAL88 3.4 23.9 1.0 CA A:THR87 3.5 22.6 1.0 C A:THR87 3.6 24.2 1.0 OG1 A:THR87 3.6 21.0 1.0 CG1 A:VAL88 3.6 21.9 1.0 CE A:LYS109 3.7 26.3 1.0 CG A:ASP57 3.7 23.9 1.0 CD A:LYS109 3.7 26.3 1.0 CB A:VAL88 3.8 23.2 1.0 CA A:VAL88 3.9 23.4 1.0 O A:HOH136 4.0 22.7 1.0 CB A:THR87 4.0 22.0 1.0 OD2 A:ASP57 4.2 21.9 1.0 MG A:MG130 4.2 19.7 1.0 O A:VAL86 4.5 23.2 1.0 N A:THR87 4.7 18.3 1.0 ND2 A:ASN59 4.7 27.2 1.0 N A:TRP58 4.7 22.5 1.0 O A:THR87 4.8 21.5 1.0 N A:ASN59 4.9 21.4 1.0 CB A:ASP57 4.9 19.4 1.0 N A:GLU89 4.9 24.0 1.0 CG A:LYS109 4.9 24.2 1.0 C A:VAL88 4.9 27.6 1.0 OD2 A:ASP12 5.0 22.2 1.0

Fluorine binding site 4 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F133 b:40.8 occ:1.00 F1 A:BEF133 0.0 40.8 1.0 BE A:BEF133 1.4 38.0 1.0 F2 A:BEF133 2.2 51.4 1.0 F3 A:BEF133 2.3 32.3 1.0 O B:ALA80 3.2 26.5 1.0 C B:ALA80 3.8 30.3 1.0 CD1 B:LEU127 3.9 31.3 1.0 CA B:ALA80 4.0 34.2 1.0 NH2 B:ARG73 4.2 22.2 1.0 CD2 B:LEU127 4.3 39.0 1.0 O B:HOH228 4.4 50.9 1.0 NE2 A:GLN100 4.5 29.4 1.0 O B:LEU81 4.5 25.6 1.0 CZ B:ARG73 4.5 24.3 1.0 O B:HOH220 4.5 50.9 1.0 OG B:SER104 4.5 22.6 1.0 CB B:ALA80 4.5 34.4 1.0 C B:LEU81 4.6 24.3 1.0 O A:HOH208 4.7 35.8 1.0 NH1 B:ARG73 4.7 21.8 1.0 N B:LEU81 4.8 24.3 1.0 CG B:LEU127 4.8 38.1 1.0 N B:PRO82 4.8 22.7 1.0 CA B:PRO82 4.9 23.9 1.0 O A:HOH214 4.9 36.7 1.0 O B:SER79 4.9 24.2 1.0

Fluorine binding site 5 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F133 b:51.4 occ:1.00 F2 A:BEF133 0.0 51.4 1.0 BE A:BEF133 1.4 38.0 1.0 F1 A:BEF133 2.2 40.8 1.0 F3 A:BEF133 2.3 32.3 1.0 O A:HOH208 2.6 35.8 1.0 NE2 A:GLN100 3.1 29.4 1.0 O A:HOH214 3.1 36.7 1.0 OE1 A:GLN100 3.6 28.6 1.0 CD A:GLN100 3.7 29.3 1.0 NE B:ARG73 4.1 21.7 1.0 NH2 B:ARG73 4.2 22.2 1.0 CZ B:ARG73 4.2 24.3 1.0 OG B:SER104 4.7 22.6 1.0 O B:GLY102 4.8 21.7 1.0 NH1 B:ARG73 4.9 21.8 1.0 CD B:ARG73 4.9 25.3 1.0

Fluorine binding site 6 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F133 b:32.3 occ:1.00 F3 A:BEF133 0.0 32.3 1.0 BE A:BEF133 1.4 38.0 1.0 F2 A:BEF133 2.3 51.4 1.0 F1 A:BEF133 2.3 40.8 1.0 OG B:SER104 2.7 22.6 1.0 NE2 A:GLN100 2.8 29.4 1.0 CB B:SER104 3.6 22.9 1.0 NH2 B:ARG73 3.7 22.2 1.0 CD A:GLN100 3.7 29.3 1.0 CD1 B:LEU127 3.8 31.3 1.0 OE1 A:GLN100 3.9 28.6 1.0 CA B:SER104 4.1 21.9 1.0 CD2 B:LEU127 4.3 39.0 1.0 O A:HOH208 4.4 35.8 1.0 CZ B:ARG73 4.4 24.3 1.0 O A:HOH160 4.5 31.8 1.0 CG B:LEU127 4.6 38.1 1.0 CA B:PRO82 4.7 23.9 1.0 O B:GLY102 4.7 21.7 1.0 N B:SER104 4.8 21.3 1.0 O B:HOH161 4.8 29.0 1.0 NE B:ARG73 4.8 21.7 1.0 O B:LEU81 4.9 25.6 1.0 O A:HOH214 4.9 36.7 1.0 O B:ALA80 5.0 26.5 1.0

Fluorine binding site 7 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F134 b:51.7 occ:1.00 F1 A:BEF134 0.0 51.7 1.0 BE A:BEF134 1.4 48.4 1.0 F3 A:BEF134 2.2 49.3 1.0 F2 A:BEF134 2.3 50.5 1.0 OE2 A:GLU37 2.8 39.2 1.0 CD A:GLU37 3.8 40.9 1.0 CB A:GLU37 3.9 28.3 1.0 CG A:GLU37 4.2 29.3 1.0 F3 A:BEF135 4.2 43.2 1.0 NH2 A:ARG18 4.2 27.1 1.0 BE A:BEF135 4.3 46.8 1.0 OD2 A:ASP41 4.4 28.9 1.0 CZ A:ARG18 4.7 24.7 1.0 N A:GLU37 4.7 24.8 1.0 O A:HOH255 4.8 53.0 1.0 NH1 A:ARG18 4.8 25.2 1.0 CA A:GLU37 4.9 27.8 1.0 OE1 A:GLU37 4.9 36.4 1.0

Fluorine binding site 8 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F134 b:50.5 occ:1.00 F2 A:BEF134 0.0 50.5 1.0 BE A:BEF134 1.4 48.4 1.0 F3 A:BEF134 2.3 49.3 1.0 F1 A:BEF134 2.3 51.7 1.0 OD2 A:ASP41 2.9 28.9 1.0 O A:HOH255 3.1 53.0 1.0 NZ A:LYS45 3.6 33.0 0.5 CG A:ASP41 3.9 30.2 1.0 OE2 A:GLU37 4.1 39.2 1.0 O A:GLU35 4.1 33.5 1.0 CE A:LYS45 4.1 34.0 0.5 OD1 A:ASP41 4.2 31.4 1.0 NZ A:LYS45 4.3 34.9 0.5 N A:GLU37 4.3 24.8 1.0 CA A:ALA36 4.3 22.6 1.0 CE A:LYS45 4.4 33.9 0.5 CB A:GLU37 4.7 28.3 1.0 CG A:GLU37 4.7 29.3 1.0 C A:ALA36 4.7 27.3 1.0 CD A:GLU37 4.7 40.9 1.0 C A:GLU35 4.8 29.5 1.0 N A:ALA36 4.9 22.8 1.0

Fluorine binding site 9 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F134 b:49.3 occ:1.00 F3 A:BEF134 0.0 49.3 1.0 BE A:BEF134 1.4 48.4 1.0 F1 A:BEF134 2.2 51.7 1.0 F2 A:BEF134 2.3 50.5 1.0 NH2 A:ARG18 3.8 27.1 1.0 O A:GLU35 3.9 33.5 1.0 CZ A:ARG18 4.0 24.7 1.0 C A:GLU35 4.1 29.5 1.0 CB A:GLU35 4.1 26.9 1.0 NE A:ARG18 4.2 22.7 1.0 CA A:ALA36 4.3 22.6 1.0 N A:ALA36 4.3 22.8 1.0 C A:ALA36 4.4 27.3 1.0 N A:GLU37 4.5 24.8 1.0 OD2 A:ASP41 4.5 28.9 1.0 NH1 A:ARG18 4.6 25.2 1.0 OE1 A:GLU35 4.7 27.2 1.0 NZ A:LYS45 4.7 34.9 0.5 CB A:GLU37 4.7 28.3 1.0 CA A:GLU35 4.7 26.5 1.0 OE2 A:GLU37 4.8 39.2 1.0 O A:HOH255 4.8 53.0 1.0 CD A:ARG18 5.0 21.1 1.0

Fluorine binding site 10 out of 18 in the Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structural and Functional Effects of Substitution at Position T+1 in Chey: CHEYA88V-BEF3-Mg Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F135 b:41.5 occ:1.00 F1 A:BEF135 0.0 41.5 1.0 BE A:BEF135 1.4 46.8 1.0 F2 A:BEF135 2.2 53.3 1.0 F3 A:BEF135 2.3 43.2 1.0 O A:ASP13 2.9 25.6 1.0 NH1 A:ARG18 2.9 25.2 1.0 NH2 A:ARG18 3.6 27.1 1.0 N A:SER15 3.7 24.3 1.0 CZ A:ARG18 3.7 24.7 1.0 C A:ASP13 3.7 25.9 1.0 O A:HOH220 3.8 38.1 1.0 O A:HOH182 3.8 45.6 1.0 CB A:SER15 4.0 23.8 1.0 CA A:SER15 4.2 21.2 1.0 CB A:GLU37 4.3 28.3 1.0 C A:PHE14 4.3 22.2 1.0 N A:PHE14 4.5 22.1 1.0 CA A:ASP13 4.5 23.5 1.0 CA A:PHE14 4.6 22.8 1.0 O A:ASP12 4.6 21.3 1.0 OG A:SER15 4.6 26.1 1.0 OE2 A:GLU37 4.8 39.2 1.0 NE A:ARG18 5.0 22.7 1.0

R.M.Immormino, R.E.Silversmith, R.B.Bourret. A Variable Active Site Residue Influences the Kinetics of Response Regulator Phosphorylation and Dephosphorylation. Biochemistry V. 55 5595 2016.
ISSN: ISSN 0006-2960
PubMed: 27589219
DOI: 10.1021/ACS.BIOCHEM.6B00645