Fluorine in PDB 7vka: Crystal Structure of GH3.6 in Complex with An Inhibitor

The structure of Crystal Structure of GH3.6 in Complex with An Inhibitor, PDB code: 7vka was solved by N.Wang, M.Luo, H.Bao, H.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.66 / 2.40
Space group	P 64
Cell size a, b, c (Å), α, β, γ (°)	205.871, 205.871, 65.665, 90, 90, 120
R / Rfree (%)	17.2 / 24.4

The structure of Crystal Structure of GH3.6 in Complex with An Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of GH3.6 in Complex with An Inhibitor (pdb code 7vka). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of GH3.6 in Complex with An Inhibitor, PDB code: 7vka:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of GH3.6 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of GH3.6 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:62.8 occ:1.00 F1 A:7IS702 0.0 62.8 1.0 C25 A:7IS702 1.4 64.5 1.0 F2 A:7IS702 2.2 68.7 1.0 F3 A:7IS702 2.3 65.9 1.0 C13 A:7IS702 2.4 58.6 1.0 C22 A:7IS702 2.7 56.6 1.0 O2P A:AMP701 2.9 39.3 1.0 O A:ALA339 3.4 19.8 1.0 C18 A:7IS702 3.6 57.9 1.0 C5' A:AMP701 3.6 27.7 1.0 C A:ALA339 3.9 20.7 1.0 C8 A:AMP701 3.9 19.5 1.0 O5' A:AMP701 3.9 28.6 1.0 P A:AMP701 4.1 28.9 1.0 CA A:SER340 4.1 23.9 1.0 C23 A:7IS702 4.1 53.5 1.0 N A:SER340 4.1 18.6 1.0 O4' A:AMP701 4.3 26.3 1.0 CZ A:PHE232 4.3 45.8 1.0 N7 A:AMP701 4.5 25.1 1.0 C4' A:AMP701 4.6 28.3 1.0 C12 A:7IS702 4.8 59.8 1.0 C A:SER340 4.8 28.5 1.0 CA A:ALA339 4.8 19.1 1.0 N9 A:AMP701 4.9 21.8 1.0 CB A:ALA339 4.9 23.8 1.0 C20 A:7IS702 4.9 56.8 1.0 O1P A:AMP701 5.0 24.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of GH3.6 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of GH3.6 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:68.7 occ:1.00 F2 A:7IS702 0.0 68.7 1.0 C25 A:7IS702 1.4 64.5 1.0 F1 A:7IS702 2.2 62.8 1.0 F3 A:7IS702 2.2 65.9 1.0 C13 A:7IS702 2.4 58.6 1.0 C18 A:7IS702 3.1 57.9 1.0 C22 A:7IS702 3.3 56.6 1.0 N A:SER340 3.4 18.6 1.0 O2P A:AMP701 3.6 39.3 1.0 CA A:SER340 3.6 23.9 1.0 C A:ALA339 3.6 20.7 1.0 C A:SER340 3.7 28.5 1.0 CB A:ALA339 3.8 23.8 1.0 O A:ALA339 3.9 19.8 1.0 O A:SER340 3.9 33.8 1.0 CE1 A:TYR344 4.1 24.1 1.0 CA A:ALA339 4.3 19.1 1.0 N A:SER341 4.3 22.4 1.0 C12 A:7IS702 4.3 59.8 1.0 CG2 A:VAL174 4.4 37.2 1.0 OH A:TYR344 4.5 34.9 1.0 C23 A:7IS702 4.5 53.5 1.0 CZ A:TYR344 4.5 31.8 1.0 CD1 A:TYR344 4.8 22.2 1.0 CB A:VAL174 4.9 29.9 1.0 C20 A:7IS702 4.9 56.8 1.0 P A:AMP701 5.0 28.9 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of GH3.6 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of GH3.6 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F702 b:65.9 occ:1.00 F3 A:7IS702 0.0 65.9 1.0 C25 A:7IS702 1.4 64.5 1.0 F2 A:7IS702 2.2 68.7 1.0 F1 A:7IS702 2.3 62.8 1.0 C13 A:7IS702 2.3 58.6 1.0 C18 A:7IS702 2.8 57.9 1.0 C22 A:7IS702 3.5 56.6 1.0 O2P A:AMP701 3.6 39.3 1.0 C12 A:7IS702 4.1 59.8 1.0 CD1 A:LEU175 4.3 20.1 1.0 CG A:LEU175 4.3 21.3 1.0 CZ A:PHE232 4.4 45.8 1.0 C23 A:7IS702 4.6 53.5 1.0 CD2 A:LEU175 4.7 30.8 1.0 C20 A:7IS702 4.9 56.8 1.0 CE2 A:PHE232 4.9 53.0 1.0 CG2 A:VAL174 5.0 37.2 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of GH3.6 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of GH3.6 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F702 b:49.9 occ:1.00 F1 B:7IS702 0.0 49.9 1.0 C25 B:7IS702 1.4 54.4 1.0 F3 B:7IS702 2.2 55.1 1.0 F2 B:7IS702 2.2 56.2 1.0 C13 B:7IS702 2.4 53.7 1.0 C18 B:7IS702 2.9 49.9 1.0 O1P B:AMP701 3.4 41.1 1.0 C22 B:7IS702 3.5 53.9 1.0 CG B:LEU175 4.2 28.4 1.0 CD1 B:LEU175 4.2 23.8 1.0 C12 B:7IS702 4.2 55.3 1.0 CZ B:PHE232 4.7 37.1 1.0 CD2 B:LEU175 4.7 32.4 1.0 C23 B:7IS702 4.7 52.0 1.0 CG2 B:VAL174 4.8 50.1 1.0 P B:AMP701 4.8 37.4 1.0 CB B:VAL174 4.9 43.7 1.0 C20 B:7IS702 4.9 53.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of GH3.6 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of GH3.6 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F702 b:56.2 occ:1.00 F2 B:7IS702 0.0 56.2 1.0 C25 B:7IS702 1.4 54.4 1.0 F3 B:7IS702 2.2 55.1 1.0 F1 B:7IS702 2.2 49.9 1.0 C13 B:7IS702 2.4 53.7 1.0 C18 B:7IS702 3.1 49.9 1.0 C22 B:7IS702 3.3 53.9 1.0 N B:SER340 3.3 32.3 1.0 CA B:SER340 3.4 27.0 1.0 O1P B:AMP701 3.5 41.1 1.0 C B:SER340 3.5 32.5 1.0 C B:ALA339 3.5 25.9 1.0 O B:ALA339 3.7 25.7 1.0 CB B:ALA339 3.8 25.3 1.0 O B:SER340 3.9 31.3 1.0 N B:SER341 4.0 36.4 1.0 CE1 B:TYR344 4.1 36.0 1.0 CA B:ALA339 4.3 23.0 1.0 CG2 B:VAL174 4.3 50.1 1.0 C12 B:7IS702 4.3 55.3 1.0 C23 B:7IS702 4.5 52.0 1.0 CB B:VAL174 4.6 43.7 1.0 CZ B:TYR344 4.7 38.6 1.0 OH B:TYR344 4.7 30.5 1.0 CD1 B:TYR344 4.7 29.1 1.0 CA B:SER341 4.8 34.0 1.0 CB B:SER340 4.8 33.8 1.0 P B:AMP701 4.9 37.4 1.0 C5' B:AMP701 4.9 24.9 1.0 C20 B:7IS702 4.9 53.0 1.0 CG1 B:VAL174 5.0 48.0 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of GH3.6 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of GH3.6 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F702 b:55.1 occ:1.00 F3 B:7IS702 0.0 55.1 1.0 C25 B:7IS702 1.4 54.4 1.0 F1 B:7IS702 2.2 49.9 1.0 F2 B:7IS702 2.2 56.2 1.0 C13 B:7IS702 2.3 53.7 1.0 C22 B:7IS702 2.7 53.9 1.0 O1P B:AMP701 2.7 41.1 1.0 O B:ALA339 3.2 25.7 1.0 C5' B:AMP701 3.4 24.9 1.0 O5' B:AMP701 3.6 38.0 1.0 C18 B:7IS702 3.6 49.9 1.0 C B:ALA339 3.8 25.9 1.0 CA B:SER340 3.8 27.0 1.0 P B:AMP701 3.8 37.4 1.0 N B:SER340 4.0 32.3 1.0 C23 B:7IS702 4.0 52.0 1.0 C8 B:AMP701 4.2 28.7 1.0 O4' B:AMP701 4.4 31.6 1.0 C4' B:AMP701 4.4 29.0 1.0 CZ B:PHE232 4.5 37.1 1.0 C B:SER340 4.5 32.5 1.0 C12 B:7IS702 4.7 55.3 1.0 N B:SER341 4.7 36.4 1.0 O2P B:AMP701 4.7 38.9 1.0 CA B:ALA339 4.8 23.0 1.0 O3P B:AMP701 4.8 39.0 1.0 CB B:SER340 4.8 33.8 1.0 N7 B:AMP701 4.9 34.0 1.0 C20 B:7IS702 4.9 53.0 1.0 CB B:ALA339 4.9 25.3 1.0

N.Wang, M.Luo, H.Bao, H.Huang, K.Jiang. Crystal Structure of GH3.6 in Complex with An Inhibitor To Be Published.