Fluorine in PDB 7ala: Human Gch-Gfrp Inhibitory Complex

All present enzymatic activity of Human Gch-Gfrp Inhibitory Complex:
3.5.4.16;

The structure of Human Gch-Gfrp Inhibitory Complex, PDB code: 7ala was solved by R.Ebenhoch, H.Nar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.74 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	162.745, 114.013, 113.83, 90, 130.34, 90
R / Rfree (%)	18.5 / 22

The structure of Human Gch-Gfrp Inhibitory Complex also contains other interesting chemical elements:

Sodium	(Na)	5 atoms
Zinc	(Zn)	5 atoms

The binding sites of Fluorine atom in the Human Gch-Gfrp Inhibitory Complex (pdb code 7ala). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Human Gch-Gfrp Inhibitory Complex, PDB code: 7ala:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Human Gch-Gfrp Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Gch-Gfrp Inhibitory Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:59.3 occ:1.00 F19 A:5RW302 0.0 59.3 1.0 C6 A:5RW302 1.4 58.5 1.0 C3 A:5RW302 2.3 58.3 1.0 C4 A:5RW302 2.4 57.8 1.0 NE2 J:GLN9 2.8 27.5 1.0 CB J:GLN9 3.4 22.7 1.0 O A:HOH448 3.4 42.5 1.0 CG J:GLN9 3.4 25.6 1.0 CD J:GLN9 3.5 28.3 1.0 C1 A:5RW302 3.6 57.5 1.0 CB J:GLN75 3.6 22.0 1.0 C2 A:5RW302 3.6 56.8 1.0 OD2 A:ASP237 3.9 29.9 1.0 C5 A:5RW302 4.1 55.7 1.0 CG J:GLN75 4.2 26.3 1.0 O E:HOH472 4.4 52.3 1.0 O J:ILE10 4.4 22.9 1.0 CA J:GLN9 4.5 22.2 1.0 O J:GLN75 4.6 22.1 1.0 OE1 J:GLN9 4.7 28.7 1.0 NE2 J:GLN75 4.8 30.9 1.0 O J:HOH211 4.8 31.4 1.0 CG A:ASP237 4.9 25.9 1.0 N J:ILE10 4.9 23.4 1.0 CA J:GLN75 4.9 19.9 1.0 C J:GLN75 5.0 21.3 1.0

Fluorine binding site 2 out of 5 in the Human Gch-Gfrp Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Gch-Gfrp Inhibitory Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:56.7 occ:1.00 F19 B:5RW302 0.0 56.7 1.0 C6 B:5RW302 1.4 57.5 1.0 C4 B:5RW302 2.4 57.3 1.0 C3 B:5RW302 2.4 57.4 1.0 O I:HOH238 2.9 29.8 1.0 O I:ILE10 3.3 24.4 1.0 C2 B:5RW302 3.6 56.9 1.0 C1 B:5RW302 3.6 56.6 1.0 C I:ILE10 4.1 22.6 1.0 C5 B:5RW302 4.1 56.1 1.0 N I:ARG11 4.1 21.2 1.0 CB I:GLN9 4.3 22.4 1.0 O I:GLN9 4.4 20.4 1.0 O I:HOH255 4.5 36.2 1.0 O I:HOH222 4.7 20.4 1.0 NA I:NA101 4.7 25.1 1.0 C I:GLN9 4.8 21.0 1.0 CG1 I:VAL14 4.9 24.3 1.0 O I:HOH234 4.9 24.0 1.0 CG1 B:VAL233 4.9 27.5 1.0

Fluorine binding site 3 out of 5 in the Human Gch-Gfrp Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Gch-Gfrp Inhibitory Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:F302 b:58.1 occ:1.00 F19 C:5RW302 0.0 58.1 1.0 C6 C:5RW302 1.4 56.3 1.0 C4 C:5RW302 2.3 56.0 1.0 C3 C:5RW302 2.3 55.3 1.0 O B:HOH445 2.9 68.1 1.0 OE2 B:GLU236 2.9 64.2 1.0 O B:HOH443 3.5 46.4 1.0 C2 C:5RW302 3.6 55.3 1.0 C1 C:5RW302 3.6 54.5 1.0 CD B:GLU236 3.8 58.5 1.0 C5 C:5RW302 4.1 53.8 1.0 CG B:ARG235 4.2 25.7 1.0 OE1 B:GLU236 4.3 59.8 1.0 NH2 B:ARG235 4.5 33.1 1.0 NE2 H:GLN9 4.7 31.2 1.0 CD B:ARG235 4.8 30.4 1.0 CD H:GLN9 4.8 32.2 1.0 O C:HOH445 4.8 32.8 1.0 CG H:GLN9 4.9 26.5 1.0 CG B:GLU236 4.9 42.6 1.0 O H:HOH220 4.9 45.6 1.0

Fluorine binding site 4 out of 5 in the Human Gch-Gfrp Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Gch-Gfrp Inhibitory Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:F302 b:49.4 occ:1.00 F19 D:5RW302 0.0 49.4 1.0 C6 D:5RW302 1.4 48.7 1.0 C3 D:5RW302 2.3 48.2 1.0 C4 D:5RW302 2.3 48.1 1.0 O G:HOH225 3.1 22.0 1.0 O G:HOH252 3.4 17.2 1.0 CD G:PRO16 3.4 18.7 1.0 C1 D:5RW302 3.6 47.4 1.0 C2 D:5RW302 3.6 47.7 1.0 O G:HOH223 3.7 27.0 1.0 CG G:PRO16 3.8 20.3 1.0 O G:HOH278 4.1 46.9 1.0 C5 D:5RW302 4.1 46.6 1.0 O G:HOH213 4.2 35.1 1.0 CG G:GLN9 4.4 25.8 1.0 CB G:GLN9 4.5 22.4 1.0 N G:PRO16 4.5 19.3 1.0 O G:GLY15 4.5 19.8 1.0 C G:GLY15 4.9 19.5 1.0

Fluorine binding site 5 out of 5 in the Human Gch-Gfrp Inhibitory Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Gch-Gfrp Inhibitory Complex within 5.0Å range: probe atom residue distance (Å) B Occ E:F302 b:50.1 occ:1.00 F19 E:5RW302 0.0 50.1 1.0 C6 E:5RW302 1.4 49.0 1.0 C4 E:5RW302 2.3 48.0 1.0 C3 E:5RW302 2.4 48.2 1.0 C2 E:5RW302 3.6 47.1 1.0 C1 E:5RW302 3.6 46.8 1.0 CD F:PRO16 3.7 18.8 1.0 O F:HOH235 4.0 28.3 1.0 O F:GLY15 4.1 21.5 1.0 C5 E:5RW302 4.1 46.0 1.0 CG F:PRO16 4.6 20.1 1.0 N F:PRO16 4.8 20.3 1.0 O E:HOH479 4.8 44.0 1.0 O E:HOH454 4.8 37.9 1.0 O F:HOH238 4.8 26.0 1.0 O E:HOH402 4.9 49.1 1.0 C F:GLY15 4.9 21.3 1.0

R.Ebenhoch, M.Bauer, D.Reinert, A.Kersting, S.Huber, A.Schmid, I.Hinz, M.Feiler, K.Mueller, H.Nar. Using Hybrid Approaches to Study the Allosteric Regulation of Gtp Cyclohydrolase I To Be Published.