Fluorine in PDB 3wpn: Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194

The structure of Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194, PDB code: 3wpn was solved by H.Yokoyama, S.Katoh, S.Fujii, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.88 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.912, 95.425, 59.015, 90.00, 90.00, 90.00
R / Rfree (%)	22.5 / 29

The binding sites of Fluorine atom in the Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194 (pdb code 3wpn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194, PDB code: 3wpn:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.5 occ:1.00 F1 A:B4S401 0.0 36.5 1.0 C1 A:B4S401 1.3 34.3 1.0 F3 A:B4S401 2.3 38.5 1.0 C2 A:B4S401 2.3 35.8 1.0 C13 A:B4S401 2.4 34.1 1.0 C3 A:B4S401 2.6 40.0 1.0 F4 A:B4S401 2.9 38.4 1.0 CD2 A:LEU295 3.5 42.8 1.0 C6 A:B4S401 3.6 34.4 1.0 C4 A:B4S401 3.6 32.6 1.0 F2 A:B4S401 3.9 38.4 1.0 CG A:LEU295 4.0 41.4 1.0 C5 A:B4S401 4.1 32.4 1.0 CB A:TYR352 4.3 45.8 1.0 CD1 A:LEU266 4.5 47.1 1.0 CG1 A:ILE299 4.5 40.8 1.0 CD1 A:ILE332 4.7 30.8 1.0 CD1 A:ILE299 4.7 46.8 1.0 C7 A:B4S401 4.9 35.7 1.0 CG A:TYR352 4.9 46.4 1.0

Fluorine binding site 2 out of 4 in the Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:38.4 occ:1.00 F2 A:B4S401 0.0 38.4 1.0 C3 A:B4S401 1.3 40.0 1.0 F3 A:B4S401 2.2 38.5 1.0 F4 A:B4S401 2.3 38.4 1.0 C2 A:B4S401 2.3 35.8 1.0 C4 A:B4S401 2.8 32.6 1.0 CB A:ALA334 3.4 33.4 1.0 CB A:TYR104 3.6 42.1 1.0 C1 A:B4S401 3.6 34.3 1.0 CG A:TYR104 3.9 46.4 1.0 CD1 A:TYR104 3.9 45.2 1.0 F1 A:B4S401 3.9 36.5 1.0 CG2 A:ILE332 3.9 30.9 1.0 CG2 A:THR349 4.0 40.5 1.0 C5 A:B4S401 4.2 32.4 1.0 O A:THR349 4.2 46.7 1.0 CA A:ALA334 4.3 34.7 1.0 CB A:ALA353 4.4 48.0 1.0 CA A:ALA353 4.8 43.8 1.0 N A:ALA353 4.8 44.1 1.0 C13 A:B4S401 4.8 34.1 1.0 CD2 A:TYR104 4.8 43.2 1.0 CE1 A:TYR104 4.8 41.9 1.0 CA A:TYR104 4.9 42.2 1.0 O A:TYR104 4.9 51.1 1.0 N A:ALA334 4.9 39.4 1.0 C6 A:B4S401 5.0 34.4 1.0

Fluorine binding site 3 out of 4 in the Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:38.5 occ:1.00 F3 A:B4S401 0.0 38.5 1.0 C3 A:B4S401 1.3 40.0 1.0 F2 A:B4S401 2.2 38.4 1.0 F4 A:B4S401 2.2 38.4 1.0 C2 A:B4S401 2.3 35.8 1.0 F1 A:B4S401 2.3 36.5 1.0 C1 A:B4S401 2.7 34.3 1.0 C4 A:B4S401 3.5 32.6 1.0 CG2 A:ILE332 3.6 30.9 1.0 CB A:TYR104 3.8 42.1 1.0 CD1 A:ILE332 3.9 30.8 1.0 C13 A:B4S401 4.0 34.1 1.0 CD1 A:LEU266 4.2 47.1 1.0 CG A:TYR104 4.3 46.4 1.0 C5 A:B4S401 4.6 32.4 1.0 CD2 A:TYR104 4.8 43.2 1.0 C6 A:B4S401 4.8 34.4 1.0 CB A:ILE332 4.8 33.2 1.0 CG1 A:ILE332 4.9 31.6 1.0 CD1 A:TYR104 4.9 45.2 1.0 CD2 A:LEU295 4.9 42.8 1.0 CB A:PHE102 5.0 33.1 1.0

Fluorine binding site 4 out of 4 in the Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Kinesin Spindle Protein EG5 in Complex with Atp-Competitive Inhibitor PVZB1194 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:38.4 occ:1.00 F4 A:B4S401 0.0 38.4 1.0 C3 A:B4S401 1.4 40.0 1.0 F3 A:B4S401 2.2 38.5 1.0 F2 A:B4S401 2.3 38.4 1.0 C2 A:B4S401 2.3 35.8 1.0 F1 A:B4S401 2.9 36.5 1.0 C1 A:B4S401 3.0 34.3 1.0 C4 A:B4S401 3.3 32.6 1.0 N A:ALA353 3.5 44.1 1.0 CA A:ALA353 3.5 43.8 1.0 CB A:TYR352 3.6 45.8 1.0 C A:TYR352 3.6 44.8 1.0 O A:TYR352 3.9 42.1 1.0 CB A:ALA353 4.0 48.0 1.0 CG2 A:ILE332 4.1 30.9 1.0 C13 A:B4S401 4.2 34.1 1.0 CA A:TYR352 4.2 45.2 1.0 CD1 A:ILE332 4.3 30.8 1.0 O A:THR349 4.3 46.7 1.0 C5 A:B4S401 4.4 32.4 1.0 CB A:ALA356 4.8 37.6 1.0 C6 A:B4S401 4.8 34.4 1.0 CG A:TYR352 4.9 46.4 1.0 C A:ALA353 4.9 42.2 1.0

H.Yokoyama, J.Sawada, S.Katoh, K.Matsuno, N.Ogo, Y.Ishikawa, H.Hashimoto, S.Fujii, A.Asai. Structural Basis of Atp-Competitive and Allosteric Inhibition in Kinesin Spindle Protein EG5 To Be Published.