Fluorine in PDB 3ko0: Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor

The structure of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor, PDB code: 3ko0 was solved by V.N.Malashkevich, N.G.Dulyaninova, D.Knight, S.C.Almo, A.R.Bresnick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.94 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	108.794, 102.492, 116.629, 90.00, 92.59, 90.00
R / Rfree (%)	20.6 / 25.9

The structure of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor also contains other interesting chemical elements:

Calcium

(Ca)

40 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 70; Page 8, Binding sites: 71 - 80; Page 9, Binding sites: 81 - 90; Page 10, Binding sites: 91 - 100; Page 11, Binding sites: 101 - 110; Page 12, Binding sites: 111 - 120;

Binding sites:

The binding sites of Fluorine atom in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor (pdb code 3ko0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 120 binding sites of Fluorine where determined in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor, PDB code: 3ko0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:25.5 occ:1.00 F1 A:TFP201 0.0 25.5 1.0 C21 A:TFP201 1.3 20.3 1.0 F3 A:TFP201 2.1 24.6 1.0 F2 A:TFP201 2.1 25.2 1.0 C1 A:TFP201 2.3 24.5 1.0 C6 A:TFP201 2.7 20.7 1.0 O A:HOH1958 2.8 26.1 1.0 CZ A:PHE93 3.4 55.4 1.0 CZ C:PHE93 3.6 38.0 1.0 C2 A:TFP201 3.6 20.1 1.0 O A:MET85 3.6 18.0 1.0 CE2 C:PHE93 3.7 33.3 1.0 CE2 A:PHE93 3.9 51.8 1.0 F2 C:TFP201 3.9 27.0 1.0 C5 A:TFP201 4.1 24.5 1.0 F3 C:TFP201 4.2 27.5 1.0 CE1 A:PHE93 4.4 51.9 1.0 C A:MET85 4.5 17.6 1.0 C21 C:TFP201 4.7 29.6 1.0 CE1 C:PHE93 4.7 33.7 1.0 C3 A:TFP201 4.7 23.7 1.0 CD2 C:PHE93 4.8 38.4 1.0 N1 A:TFP201 4.9 22.1 1.0 CD2 C:PHE89 5.0 12.2 1.0 CB A:PHE89 5.0 15.4 1.0 C4 A:TFP201 5.0 20.8 1.0

Fluorine binding site 2 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:25.2 occ:1.00 F2 A:TFP201 0.0 25.2 1.0 C21 A:TFP201 1.3 20.3 1.0 F3 A:TFP201 2.1 24.6 1.0 F1 A:TFP201 2.1 25.5 1.0 C1 A:TFP201 2.4 24.5 1.0 C2 A:TFP201 2.8 20.1 1.0 O A:MET85 3.3 18.0 1.0 C11 A:TFP202 3.3 10.8 1.0 C10 A:TFP202 3.4 16.9 1.0 C6 A:TFP201 3.6 20.7 1.0 F2 C:TFP201 3.6 27.0 1.0 CA A:CYS86 3.7 14.7 1.0 CB A:PHE89 3.7 15.4 1.0 C A:MET85 4.0 17.6 1.0 O A:HOH1958 4.1 26.1 1.0 O A:CYS86 4.1 12.2 1.0 N A:CYS86 4.1 16.2 1.0 C3 A:TFP201 4.2 23.7 1.0 C A:CYS86 4.3 13.5 1.0 N A:PHE89 4.4 17.1 1.0 CZ A:PHE93 4.4 55.4 1.0 C12 A:TFP202 4.5 17.5 1.0 C9 A:TFP202 4.5 10.3 1.0 CA A:PHE89 4.6 16.1 1.0 CG A:PHE89 4.7 9.8 1.0 CB A:CYS86 4.7 12.9 1.0 C5 A:TFP201 4.8 24.5 1.0 F3 C:TFP201 4.8 27.5 1.0 C21 C:TFP201 4.8 29.6 1.0 SG A:CYS86 4.9 21.1 1.0 CD1 A:PHE89 5.0 15.1 1.0

Fluorine binding site 3 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.6 occ:1.00 F3 A:TFP201 0.0 24.6 1.0 C21 A:TFP201 1.3 20.3 1.0 F1 A:TFP201 2.1 25.5 1.0 F2 A:TFP201 2.1 25.2 1.0 C1 A:TFP201 2.4 24.5 1.0 F2 C:TFP201 2.8 27.0 1.0 C6 A:TFP201 3.2 20.7 1.0 C2 A:TFP201 3.2 20.1 1.0 CD2 C:PHE89 3.5 12.2 1.0 CZ C:PHE93 3.6 38.0 1.0 C21 C:TFP201 3.7 29.6 1.0 F1 C:TFP201 3.8 26.9 1.0 F3 C:TFP201 3.8 27.5 1.0 CE2 C:PHE93 3.9 33.3 1.0 C11 A:TFP202 3.9 10.8 1.0 CG C:PHE89 4.2 6.9 1.0 CE2 C:PHE89 4.3 7.1 1.0 CB C:PHE89 4.3 12.9 1.0 C5 A:TFP201 4.4 24.5 1.0 C10 A:TFP202 4.5 16.9 1.0 C3 A:TFP201 4.5 23.7 1.0 C13 A:TFP202 4.6 17.3 1.0 C11 C:TFP202 4.7 13.2 1.0 CZ A:PHE93 4.7 55.4 1.0 C10 C:TFP202 4.7 16.1 1.0 O A:HOH1958 4.8 26.1 1.0 CE1 C:PHE93 4.8 33.7 1.0 C12 A:TFP202 4.9 17.5 1.0 C4 A:TFP201 5.0 20.8 1.0

Fluorine binding site 4 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:26.5 occ:1.00 F1 A:TFP202 0.0 26.5 1.0 C21 A:TFP202 1.3 13.5 1.0 F3 A:TFP202 2.1 24.6 1.0 F2 A:TFP202 2.1 26.0 1.0 C1 A:TFP202 2.3 23.0 1.0 C6 A:TFP202 3.1 12.2 1.0 N A:PHE45 3.2 20.2 1.0 C2 A:TFP202 3.3 12.7 1.0 CB A:SER44 3.3 17.5 1.0 C A:SER44 3.6 20.4 1.0 CB A:PHE45 3.7 20.7 1.0 CD B:GLU6 3.7 20.1 1.0 CA A:PHE45 3.7 20.8 1.0 OE2 B:GLU6 3.7 34.3 1.0 CG B:GLU6 4.0 34.1 1.0 CA A:SER44 4.0 18.9 1.0 OE1 B:GLU6 4.0 34.2 1.0 CZ C:PHE89 4.2 11.1 1.0 O A:SER44 4.3 22.6 1.0 OG A:SER44 4.3 22.4 1.0 C5 A:TFP202 4.3 18.6 1.0 N A:SER44 4.4 19.6 1.0 O B:HOH1839 4.5 16.4 1.0 C3 A:TFP202 4.5 20.2 1.0 CD2 A:LEU42 4.6 11.2 1.0 CG A:PHE45 4.8 28.4 1.0 O A:LEU42 4.9 13.7 1.0 C4 A:TFP202 5.0 11.4 1.0

Fluorine binding site 5 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:26.0 occ:1.00 F2 A:TFP202 0.0 26.0 1.0 C21 A:TFP202 1.3 13.5 1.0 F1 A:TFP202 2.1 26.5 1.0 F3 A:TFP202 2.2 24.6 1.0 C1 A:TFP202 2.3 23.0 1.0 C2 A:TFP202 2.6 12.7 1.0 CD2 A:LEU42 3.5 11.2 1.0 C6 A:TFP202 3.5 12.2 1.0 CG2 A:ILE82 3.6 12.7 1.0 CD1 A:ILE82 3.8 15.8 1.0 CB A:PHE45 3.9 20.7 1.0 C3 A:TFP202 4.0 20.2 1.0 CG B:GLU6 4.1 34.1 1.0 CD1 B:LEU9 4.5 12.6 1.0 CD B:GLU6 4.6 20.1 1.0 N A:PHE45 4.6 20.2 1.0 CG1 A:ILE82 4.6 12.0 1.0 CA A:PHE45 4.6 20.8 1.0 S A:TFP201 4.7 24.6 1.0 C5 A:TFP202 4.7 18.6 1.0 CG A:PHE45 4.7 28.4 1.0 CG A:LEU42 4.7 11.5 1.0 CB A:ILE82 4.7 15.8 1.0 OE2 B:GLU6 4.8 34.3 1.0 CD1 A:PHE45 4.8 21.4 1.0 C4 A:TFP202 4.9 11.4 1.0 CB A:LEU42 4.9 11.1 1.0

Fluorine binding site 6 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:24.6 occ:1.00 F3 A:TFP202 0.0 24.6 1.0 C21 A:TFP202 1.3 13.5 1.0 F1 A:TFP202 2.1 26.5 1.0 F2 A:TFP202 2.2 26.0 1.0 C1 A:TFP202 2.4 23.0 1.0 C6 A:TFP202 2.9 12.2 1.0 S A:TFP201 3.2 24.6 1.0 C2 A:TFP202 3.6 12.7 1.0 C3 A:TFP201 3.7 23.7 1.0 C4 A:TFP201 3.7 20.8 1.0 CB A:PHE45 3.8 20.7 1.0 CZ C:PHE89 3.8 11.1 1.0 CA A:PHE45 4.0 20.8 1.0 CD1 A:PHE45 4.1 21.4 1.0 CE2 C:PHE89 4.1 7.1 1.0 CG2 A:ILE82 4.1 12.7 1.0 N A:PHE45 4.2 20.2 1.0 C5 A:TFP202 4.2 18.6 1.0 CG A:PHE45 4.4 28.4 1.0 C A:SER44 4.7 20.4 1.0 C3 A:TFP202 4.8 20.2 1.0 C7 A:TFP201 4.8 22.1 1.0 C2 A:TFP201 4.8 20.1 1.0 CD1 A:ILE82 4.9 15.8 1.0 O A:SER44 4.9 22.6 1.0 CB A:SER44 4.9 17.5 1.0 C5 A:TFP201 4.9 24.5 1.0

Fluorine binding site 7 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.5 occ:1.00 F1 B:TFP201 0.0 37.5 1.0 C21 B:TFP201 1.3 39.4 1.0 F2 B:TFP201 2.1 37.5 1.0 F3 B:TFP201 2.2 37.9 1.0 C1 B:TFP201 2.4 37.4 1.0 C2 B:TFP201 2.8 39.4 1.0 C11 B:TFP202 3.1 14.0 1.0 C10 B:TFP202 3.2 21.4 1.0 F1 J:TFP201 3.5 32.5 1.0 C6 B:TFP201 3.6 39.3 1.0 O B:MET85 3.7 21.3 1.0 CB B:PHE89 3.7 18.1 1.0 CA B:CYS86 4.0 20.1 1.0 C3 B:TFP201 4.1 37.0 1.0 C12 B:TFP202 4.2 21.7 1.0 C B:MET85 4.3 21.8 1.0 CZ B:PHE93 4.3 43.1 1.0 O B:CYS86 4.5 20.9 1.0 C9 B:TFP202 4.5 14.2 1.0 N B:CYS86 4.5 20.5 1.0 F2 J:TFP201 4.6 33.4 1.0 C B:CYS86 4.6 20.1 1.0 C21 J:TFP201 4.6 31.8 1.0 CG B:PHE89 4.6 11.9 1.0 CA B:PHE89 4.7 19.7 1.0 N B:PHE89 4.7 19.3 1.0 CE1 B:PHE93 4.8 46.9 1.0 C5 B:TFP201 4.8 37.6 1.0 C13 B:TFP202 4.8 20.2 1.0 CB B:CYS86 4.9 19.8 1.0 N1 B:TFP202 4.9 14.4 1.0 CD1 J:PHE89 4.9 21.3 1.0 C4 B:TFP201 5.0 39.1 1.0 F3 J:TFP201 5.0 31.6 1.0

Fluorine binding site 8 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.5 occ:1.00 F2 B:TFP201 0.0 37.5 1.0 C21 B:TFP201 1.3 39.4 1.0 F1 B:TFP201 2.1 37.5 1.0 F3 B:TFP201 2.2 37.9 1.0 C1 B:TFP201 2.3 37.4 1.0 F1 J:TFP201 3.0 32.5 1.0 C6 B:TFP201 3.2 39.3 1.0 C2 B:TFP201 3.3 39.4 1.0 CD1 J:PHE89 3.3 21.3 1.0 CZ J:PHE93 3.4 41.6 1.0 F2 J:TFP201 3.5 33.4 1.0 F3 J:TFP201 3.6 31.6 1.0 C21 J:TFP201 3.7 31.8 1.0 CE1 J:PHE93 3.7 27.0 1.0 CE1 J:PHE89 4.0 12.9 1.0 CG J:PHE89 4.1 12.5 1.0 C11 B:TFP202 4.1 14.0 1.0 CB J:PHE89 4.2 20.0 1.0 C5 B:TFP201 4.4 37.6 1.0 CZ B:PHE93 4.4 43.1 1.0 C3 B:TFP201 4.5 37.0 1.0 CE2 J:PHE93 4.6 27.8 1.0 C13 B:TFP202 4.7 20.2 1.0 O B:HOH1368 4.7 35.6 1.0 C10 B:TFP202 4.7 21.4 1.0 C11 J:TFP202 4.9 12.9 1.0 C10 J:TFP202 4.9 15.8 1.0 C4 B:TFP201 5.0 39.1 1.0

Fluorine binding site 9 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:37.9 occ:1.00 F3 B:TFP201 0.0 37.9 1.0 C21 B:TFP201 1.3 39.4 1.0 F2 B:TFP201 2.2 37.5 1.0 F1 B:TFP201 2.2 37.5 1.0 C1 B:TFP201 2.3 37.4 1.0 C6 B:TFP201 2.7 39.3 1.0 O B:HOH1368 3.2 35.6 1.0 CZ B:PHE93 3.4 43.1 1.0 CE1 B:PHE93 3.4 46.9 1.0 C2 B:TFP201 3.5 39.4 1.0 O B:MET85 3.5 21.3 1.0 CZ J:PHE93 3.9 41.6 1.0 CE1 J:PHE93 4.1 27.0 1.0 C5 B:TFP201 4.1 37.6 1.0 F1 J:TFP201 4.2 32.5 1.0 F2 J:TFP201 4.2 33.4 1.0 C B:MET85 4.4 21.8 1.0 C3 B:TFP201 4.6 37.0 1.0 CB B:PHE89 4.7 18.1 1.0 CE2 B:PHE93 4.7 46.5 1.0 CD1 B:PHE93 4.8 43.8 1.0 C21 J:TFP201 4.8 31.8 1.0 CE2 J:PHE93 4.9 27.8 1.0 C4 B:TFP201 4.9 39.1 1.0 N B:PHE89 4.9 19.3 1.0 CD1 J:PHE89 5.0 21.3 1.0 CB B:MET85 5.0 27.1 1.0 N1 B:TFP201 5.0 39.7 1.0

Fluorine binding site 10 out of 120 in the Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of the Tfp-CA2+-Bound Activated Form of the S100A4 Metastasis Factor within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:27.1 occ:1.00 F1 B:TFP202 0.0 27.1 1.0 C21 B:TFP202 1.3 15.4 1.0 F3 B:TFP202 2.1 27.5 1.0 F2 B:TFP202 2.1 27.4 1.0 C1 B:TFP202 2.3 25.2 1.0 C6 B:TFP202 3.0 14.5 1.0 N B:PHE45 3.0 24.7 1.0 CB B:SER44 3.1 25.4 1.0 C2 B:TFP202 3.3 14.4 1.0 C B:SER44 3.4 25.4 1.0 OE2 A:GLU6 3.5 30.3 1.0 CA B:PHE45 3.6 26.0 1.0 CD A:GLU6 3.6 23.3 1.0 CA B:SER44 3.7 26.0 1.0 CB B:PHE45 3.8 25.2 1.0 O B:SER44 4.0 26.8 1.0 OE1 A:GLU6 4.1 29.5 1.0 CG A:GLU6 4.1 30.1 1.0 OG B:SER44 4.1 53.0 1.0 CZ J:PHE89 4.2 20.8 1.0 N B:SER44 4.3 26.4 1.0 C5 B:TFP202 4.3 22.5 1.0 O A:HOH169 4.4 14.8 1.0 C3 B:TFP202 4.5 23.5 1.0 C4 B:TFP202 4.9 14.4 1.0 CE2 J:PHE89 4.9 12.3 1.0 C14 B:TFP202 4.9 14.3 1.0 CB A:GLU6 5.0 19.7 1.0

V.N.Malashkevich, N.G.Dulyaninova, U.A.Ramagopal, M.A.Liriano, K.M.Varney, D.Knight, M.Brenowitz, D.J.Weber, S.C.Almo, A.R.Bresnick. Phenothiazines Inhibit S100A4 Function By Inducing Protein Oligomerization. Proc.Natl.Acad.Sci.Usa V. 107 8605 2010.
ISSN: ISSN 0027-8424
PubMed: 20421509
DOI: 10.1073/PNAS.0913660107