Fluorine in PDB 3zcw: EG5 - New Allosteric Binding Site

The structure of EG5 - New Allosteric Binding Site, PDB code: 3zcw was solved by V.Ulaganathan, S.K.Talapatra, F.Kozielski, A.D.Pannifer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.468 / 1.69
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	107.940, 62.890, 75.050, 90.00, 117.46, 90.00
R / Rfree (%)	19.41 / 23.28

The structure of EG5 - New Allosteric Binding Site also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the EG5 - New Allosteric Binding Site (pdb code 3zcw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the EG5 - New Allosteric Binding Site, PDB code: 3zcw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1366 b:19.8 occ:1.00 FAA A:4A21366 0.0 19.8 1.0 CAC A:4A21366 1.3 19.6 1.0 FAG A:4A21366 2.1 21.3 1.0 FAB A:4A21366 2.1 20.9 1.0 CAD A:4A21366 2.3 15.5 1.0 CAH A:4A21366 2.9 18.5 1.0 CAI A:4A21366 2.9 16.3 1.0 CB A:TYR352 3.2 15.7 1.0 CE1 A:TYR104 3.2 14.0 1.0 CZ A:TYR104 3.3 14.0 1.0 CD1 A:TYR104 3.5 12.0 1.0 CAE A:4A21366 3.5 15.7 1.0 CE2 A:TYR104 3.6 14.7 1.0 CG A:TYR104 3.8 13.0 1.0 CD2 A:TYR104 3.9 12.4 1.0 OH A:TYR104 3.9 15.4 1.0 CG A:TYR352 4.0 21.9 1.0 N A:ALA353 4.1 18.1 1.0 C A:TYR352 4.1 16.5 1.0 CAJ A:4A21366 4.2 15.6 1.0 NAP A:4A21366 4.3 16.1 1.0 CA A:TYR352 4.3 15.4 1.0 CD2 A:TYR352 4.4 21.8 1.0 CA A:ALA353 4.4 13.8 1.0 O A:TYR352 4.5 16.9 1.0 O A:THR349 4.5 15.3 1.0 CAF A:4A21366 4.6 19.0 1.0 CB A:TYR104 4.8 15.6 1.0 CB A:ALA353 4.8 14.4 1.0 CD1 A:TYR352 4.9 24.1 1.0 CAK A:4A21366 4.9 15.7 1.0

Fluorine binding site 2 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1366 b:20.9 occ:1.00 FAB A:4A21366 0.0 20.9 1.0 CAC A:4A21366 1.3 19.6 1.0 FAA A:4A21366 2.1 19.8 1.0 FAG A:4A21366 2.2 21.3 1.0 CAD A:4A21366 2.3 15.5 1.0 CAE A:4A21366 2.6 15.7 1.0 CG2 A:ILE332 3.6 15.7 1.0 CAI A:4A21366 3.6 16.3 1.0 CD1 A:ILE332 4.0 20.6 1.0 CAF A:4A21366 4.0 19.0 1.0 CG A:TYR104 4.1 13.0 1.0 CD1 A:TYR104 4.3 12.0 1.0 CAH A:4A21366 4.3 18.5 1.0 CD2 A:TYR104 4.4 12.4 1.0 CA A:ALA353 4.4 13.8 1.0 CB A:TYR104 4.4 15.6 1.0 CB A:ILE332 4.6 13.6 1.0 CG1 A:ILE332 4.7 13.1 1.0 CB A:ALA353 4.7 14.4 1.0 N A:ALA353 4.7 18.1 1.0 CE1 A:TYR104 4.7 14.0 1.0 CAJ A:4A21366 4.7 15.6 1.0 CE2 A:TYR104 4.8 14.7 1.0 CB A:ALA356 4.8 23.8 1.0 CAK A:4A21366 4.9 15.7 1.0 O A:TYR352 4.9 16.9 1.0 C A:TYR352 4.9 16.5 1.0 CZ A:TYR104 4.9 14.0 1.0 CB A:TYR352 4.9 15.7 1.0

Fluorine binding site 3 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1366 b:21.3 occ:1.00 FAG A:4A21366 0.0 21.3 1.0 CAC A:4A21366 1.3 19.6 1.0 FAA A:4A21366 2.1 19.8 1.0 FAB A:4A21366 2.2 20.9 1.0 CAD A:4A21366 2.4 15.5 1.0 CAI A:4A21366 3.1 16.3 1.0 CAH A:4A21366 3.1 18.5 1.0 O A:TYR352 3.3 16.9 1.0 CAE A:4A21366 3.4 15.7 1.0 CB A:TYR352 3.6 15.7 1.0 C A:TYR352 3.6 16.5 1.0 O A:HOH2430 3.7 25.7 1.0 N A:ALA353 4.0 18.1 1.0 CB A:ALA356 4.0 23.8 1.0 CA A:ALA353 4.1 13.8 1.0 CA A:TYR352 4.2 15.4 1.0 CAN A:4A21366 4.2 17.0 1.0 CAJ A:4A21366 4.3 15.6 1.0 NAP A:4A21366 4.4 16.1 1.0 CG A:TYR352 4.5 21.9 1.0 CAF A:4A21366 4.6 19.0 1.0 CAO A:4A21366 4.7 19.9 1.0 CD1 A:TYR352 4.9 24.1 1.0 CAK A:4A21366 4.9 15.7 1.0

Fluorine binding site 4 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1366 b:23.1 occ:1.00 FBF A:4A21366 0.0 23.1 1.0 CBE A:4A21366 1.3 17.8 1.0 CAS A:4A21366 2.3 20.4 1.0 CBD A:4A21366 2.4 22.1 1.0 OAT A:4A21366 2.7 24.1 1.0 O A:ASN289 3.0 21.9 1.0 N A:LEU293 3.3 19.6 1.0 N A:ASN289 3.3 21.1 1.0 CG2 A:ILE288 3.6 31.5 1.0 CB A:LEU293 3.6 19.1 1.0 CAR A:4A21366 3.6 16.9 1.0 CBC A:4A21366 3.6 15.2 1.0 CA A:LEU293 3.7 17.3 1.0 C A:ASN289 3.7 20.0 1.0 CB A:LEU292 3.8 16.6 1.0 CA A:ASN289 3.9 20.6 1.0 CB A:ASN289 4.0 20.1 1.0 C A:LEU292 4.1 16.8 1.0 CAU A:4A21366 4.1 26.9 1.0 CAQ A:4A21366 4.1 17.3 1.0 C A:ILE288 4.2 27.5 1.0 CA A:ILE288 4.4 21.3 1.0 CG A:LEU292 4.4 17.2 1.0 CA A:LEU292 4.5 15.5 1.0 CD2 A:LEU292 4.5 15.5 1.0 O A:HOH2371 4.5 33.0 1.0 CB A:ILE288 4.6 32.9 1.0 O A:HOH2432 4.7 28.9 1.0 CG A:LEU293 4.7 21.9 1.0 NBB A:4A21366 4.7 18.4 1.0 N A:LEU292 4.8 21.0 1.0 NAZ A:4A21366 4.9 18.5 1.0 O A:LEU292 4.9 16.5 1.0 CD1 A:LEU293 4.9 19.4 1.0 N A:GLN290 4.9 21.8 1.0

Fluorine binding site 5 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1367 b:23.9 occ:1.00 FAA A:4A21367 0.0 23.9 1.0 CAC A:4A21367 1.3 21.3 1.0 FAG A:4A21367 2.2 26.3 1.0 FAB A:4A21367 2.2 29.3 1.0 CAD A:4A21367 2.3 23.5 1.0 CAH A:4A21367 2.7 24.4 1.0 CAI A:4A21367 2.8 22.0 1.0 O A:HOH2191 3.2 44.1 1.0 CAE A:4A21367 3.4 21.7 1.0 CD1 A:ILE136 3.5 13.5 1.0 CG A:GLU116 3.6 20.4 1.0 CD2 A:PHE239 3.8 18.9 1.0 CG2 A:ILE136 3.8 15.3 1.0 CD A:GLU116 3.9 22.2 1.0 CE2 A:PHE239 3.9 25.8 1.0 OE2 A:GLU116 4.0 25.0 1.0 CAJ A:4A21367 4.1 21.2 1.0 NAP A:4A21367 4.2 25.9 1.0 CB A:ILE136 4.2 14.0 1.0 CG1 A:ILE136 4.4 13.3 1.0 CB A:GLU116 4.4 20.0 1.0 CAF A:4A21367 4.6 24.0 1.0 OE1 A:GLU116 4.7 22.9 1.0 O A:HOH2192 4.7 34.1 1.0 CG A:PHE239 4.7 21.4 1.0 CAK A:4A21367 4.8 24.8 1.0 CAO A:4A21367 4.9 28.6 1.0 CAN A:4A21367 4.9 29.1 1.0 CZ A:PHE239 4.9 19.3 1.0 CA A:GLU116 5.0 18.4 1.0 O A:HOH2190 5.0 24.5 1.0

Fluorine binding site 6 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1367 b:29.3 occ:1.00 FAB A:4A21367 0.0 29.3 1.0 CAC A:4A21367 1.3 21.3 1.0 FAG A:4A21367 2.1 26.3 1.0 FAA A:4A21367 2.2 23.9 1.0 CAD A:4A21367 2.4 23.5 1.0 CAE A:4A21367 2.7 21.7 1.0 CG2 A:ILE136 3.2 15.3 1.0 CD2 A:LEU214 3.4 20.1 1.0 CB A:ILE136 3.6 14.0 1.0 CAI A:4A21367 3.7 22.0 1.0 CD A:PRO137 3.8 15.3 1.0 CAF A:4A21367 4.1 24.0 1.0 CD1 A:ILE136 4.3 13.5 1.0 CAH A:4A21367 4.3 24.4 1.0 CG A:GLU116 4.3 20.4 1.0 N A:PRO137 4.4 12.6 1.0 CB A:GLU116 4.5 20.0 1.0 CG1 A:ILE136 4.5 13.3 1.0 CA A:GLU116 4.6 18.4 1.0 CG A:PRO137 4.6 16.3 1.0 CE2 A:PHE239 4.7 25.8 1.0 C A:ILE136 4.7 17.0 1.0 CA A:ILE136 4.7 13.8 1.0 CAJ A:4A21367 4.8 21.2 1.0 CG A:LEU214 4.9 21.0 1.0 O A:GLU116 4.9 16.5 1.0 CAK A:4A21367 4.9 24.8 1.0

Fluorine binding site 7 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1367 b:26.3 occ:1.00 FAG A:4A21367 0.0 26.3 1.0 CAC A:4A21367 1.3 21.3 1.0 FAB A:4A21367 2.1 29.3 1.0 FAA A:4A21367 2.2 23.9 1.0 CAD A:4A21367 2.3 23.5 1.0 CAI A:4A21367 3.0 22.0 1.0 CAH A:4A21367 3.1 24.4 1.0 CAE A:4A21367 3.3 21.7 1.0 CE2 A:PHE239 3.6 25.8 1.0 CAN A:4A21367 3.7 29.1 1.0 CD2 A:LEU214 4.0 20.1 1.0 NAP A:4A21367 4.1 25.9 1.0 CG2 A:ILE136 4.2 15.3 1.0 CD2 A:PHE239 4.2 18.9 1.0 CAO A:4A21367 4.2 28.6 1.0 CAJ A:4A21367 4.3 21.2 1.0 CZ A:PHE239 4.4 19.3 1.0 CAF A:4A21367 4.5 24.0 1.0 CG2 A:ILE213 4.5 32.1 1.0 CAM A:4A21367 4.8 28.0 1.0 O A:ILE213 4.8 24.3 1.0 CAK A:4A21367 4.9 24.8 1.0 CA A:LEU214 5.0 21.9 1.0

Fluorine binding site 8 out of 8 in the EG5 - New Allosteric Binding Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of EG5 - New Allosteric Binding Site within 5.0Å range: probe atom residue distance (Å) B Occ A:F1367 b:39.9 occ:1.00 FBF A:4A21367 0.0 39.9 1.0 CBE A:4A21367 1.4 40.9 1.0 CBD A:4A21367 2.4 35.4 1.0 CAS A:4A21367 2.4 42.8 1.0 OAT A:4A21367 2.8 45.0 1.0 O A:LYS220 3.0 40.1 1.0 CAU A:4A21367 3.1 35.4 1.0 C A:LYS220 3.1 39.1 1.0 N A:ARG221 3.3 33.4 1.0 O A:HOH2447 3.4 42.2 1.0 CA A:ARG221 3.4 32.2 1.0 CAR A:4A21367 3.6 37.6 1.0 CBC A:4A21367 3.6 35.5 1.0 CB A:LYS220 3.7 33.4 1.0 CB A:ALA224 3.9 46.6 1.0 CA A:LYS220 4.0 32.4 1.0 CD A:ARG221 4.1 36.2 1.0 CAQ A:4A21367 4.1 29.9 1.0 CG A:ARG221 4.2 33.4 1.0 O A:HOH2139 4.2 43.9 1.0 CB A:ARG221 4.4 31.1 1.0 C A:ARG221 4.5 40.6 1.0 O A:HOH2276 4.7 35.7 1.0 O A:ARG221 4.7 39.7 1.0 NE A:ARG221 4.7 27.1 1.0 CG A:LYS220 4.7 40.0 1.0 CD A:LYS220 4.7 42.5 1.0 NBB A:4A21367 4.8 27.6 1.0 NH1 A:ARG221 4.9 23.3 1.0 CA A:ALA224 5.0 43.6 1.0 O A:HOH2001 5.0 52.9 1.0

V.Ulaganathan, S.K.Talapatra, O.Rath, A.D.Pannifer, D.D.Hackney, F.Kozielski. Structural Insights Into A Unique Inhibitor Binding Pocket in Kinesin Spindle Protein. J.Am.Chem.Soc. V. 135 2263 2013.
ISSN: ISSN 0002-7863
PubMed: 23305346
DOI: 10.1021/JA310377D