Fluorine in PDB 7p1e: Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid

The structure of Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid, PDB code: 7p1e was solved by T.M.Gloster, S.A.Mcmahon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.35 / 1.53
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	61.348, 66.743, 92.635, 90, 90, 90
R / Rfree (%)	18.6 / 22

The structure of Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid (pdb code 7p1e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid, PDB code: 7p1e:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:16.6 occ:1.00 F1 A:FKD501 0.0 16.6 1.0 C3 A:FKD501 1.3 15.3 1.0 C2 A:FKD501 2.2 15.1 1.0 C4 A:FKD501 2.3 14.9 1.0 C1 A:FKD501 2.7 15.9 1.0 O4 A:FKD501 2.7 15.7 1.0 O6 A:FKD501 2.8 15.1 1.0 O1A A:FKD501 2.8 15.8 1.0 C5 A:FKD501 2.9 14.8 1.0 OD1 A:ASP81 2.9 18.4 1.0 OD2 A:ASP81 3.1 18.4 1.0 CG A:ASP81 3.2 17.9 1.0 O2 A:GOL504 3.3 23.3 1.0 C6 A:FKD501 3.4 15.2 1.0 O1B A:FKD501 3.7 16.8 1.0 NH2 A:ARG56 3.7 13.9 1.0 OH A:TYR355 3.7 14.1 1.0 NH1 A:ARG56 3.8 14.2 1.0 O A:HOH617 4.0 20.9 1.0 O5 A:FKD501 4.2 14.5 1.0 CZ A:ARG56 4.2 13.8 1.0 NH2 A:ARG75 4.3 13.7 1.0 O7 A:FKD501 4.4 16.0 1.0 CZ A:TYR355 4.4 12.9 1.0 CB A:ASP81 4.4 17.2 1.0 O A:HOH803 4.4 35.8 1.0 C7 A:FKD501 4.5 16.4 1.0 CD1 A:ILE57 4.6 12.5 1.0 NH1 A:ARG75 4.6 13.1 1.0 C2 A:GOL504 4.7 24.7 1.0 CZ A:ARG75 5.0 13.6 1.0 CE2 A:TYR355 5.0 12.5 1.0 CE1 A:TYR355 5.0 13.7 1.0

Fluorine binding site 2 out of 3 in the Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:25.8 occ:0.80 F1 A:K99502 0.0 25.8 0.8 C3 A:K99502 1.5 25.9 0.8 C4 A:K99502 2.4 25.6 0.8 C2 A:K99502 2.4 25.7 0.8 F2 A:K99502 2.7 30.7 0.8 O4 A:K99502 2.7 23.2 0.8 O6 A:K99502 2.9 27.2 0.8 C5 A:K99502 2.9 26.6 0.8 CG2 A:VAL50 3.2 17.3 1.0 O A:HOH669 3.3 18.7 1.0 C6 A:K99502 3.5 27.5 0.8 C1 A:K99502 3.8 23.5 0.8 CG1 A:VAL50 4.1 16.4 1.0 CB A:VAL50 4.2 16.6 1.0 O1B A:K99502 4.2 19.8 0.8 O5 A:K99502 4.2 23.1 0.8 O7 A:K99502 4.6 32.6 0.8 C7 A:K99502 4.7 30.9 0.8 O1A A:K99502 4.8 20.2 0.8

Fluorine binding site 3 out of 3 in the Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3- Difluoro-2-Keto-3-Deoxynononic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:30.7 occ:0.80 F2 A:K99502 0.0 30.7 0.8 C2 A:K99502 1.3 25.7 0.8 C3 A:K99502 2.2 25.9 0.8 C1 A:K99502 2.3 23.5 0.8 O6 A:K99502 2.4 27.2 0.8 F1 A:K99502 2.7 25.8 0.8 O1B A:K99502 3.0 19.8 0.8 O1A A:K99502 3.1 20.2 0.8 C4 A:K99502 3.6 25.6 0.8 C6 A:K99502 3.6 27.5 0.8 C5 A:K99502 4.1 26.6 0.8 OD2 A:ASP84 4.5 26.5 1.0 NE A:ARG76 4.5 30.0 1.0 NH2 A:ARG76 4.6 30.0 1.0 O4 A:K99502 4.6 23.2 0.8 O8 A:K99502 4.6 30.8 0.8 C7 A:K99502 4.8 30.9 0.8 C8 A:K99502 4.9 32.7 0.8 CG2 A:VAL50 5.0 17.3 1.0 CZ A:ARG76 5.0 30.0 1.0

T.M.Gloster, S.A.Mcmahon. Structure of Kdnase From Aspergillus Terrerus in Complex with 2,3-Difluoro-2-Keto-3-Deoxynononic Acid To Be Published.