Fluorine in PDB 7qma: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2):
3.4.23.22;

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2), PDB code: 7qma was solved by C.Y.Huang, S.Aumonier, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.11 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.873, 73.927, 53.043, 90, 109.22, 90
R / Rfree (%)	18.8 / 21.2

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2) (pdb code 7qma). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2), PDB code: 7qma:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:60.6 occ:0.80 F08 A:U1H2601 0.0 60.6 0.8 C07 A:U1H2601 1.4 62.5 0.8 F10 A:U1H2601 2.2 64.7 0.8 F09 A:U1H2601 2.2 60.1 0.8 C06 A:U1H2601 2.4 55.3 0.8 C05 A:U1H2601 2.8 53.6 0.8 CG2 A:ILE302 3.2 36.3 1.0 C11 A:U1H2601 3.5 58.0 0.8 O A:HOH2823 3.7 57.3 1.0 CD1 A:ILE304 3.8 33.9 1.0 CG2 A:ILE300 4.2 48.8 1.0 C04 A:U1H2601 4.2 44.2 0.8 CG1 A:ILE304 4.4 27.9 1.0 CB A:ILE302 4.6 36.0 1.0 C1 A:DMS2604 4.6 59.2 0.6 C12 A:U1H2601 4.6 53.1 0.8 CD1 A:ILE217 4.7 31.0 1.0 CD1 A:ILE302 4.7 43.4 1.0 CZ A:PHE194 4.9 40.9 1.0 C03 A:U1H2601 4.9 43.0 0.8

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:60.1 occ:0.80 F09 A:U1H2601 0.0 60.1 0.8 C07 A:U1H2601 1.4 62.5 0.8 F10 A:U1H2601 2.2 64.7 0.8 F08 A:U1H2601 2.2 60.6 0.8 C06 A:U1H2601 2.4 55.3 0.8 C11 A:U1H2601 2.7 58.0 0.8 C1 A:DMS2604 3.1 59.2 0.6 CA A:GLY80 3.3 75.8 1.0 O A:HOH2823 3.6 57.3 1.0 C05 A:U1H2601 3.6 53.6 0.8 CG2 A:ILE300 3.8 48.8 1.0 N A:GLY80 4.1 74.7 1.0 C12 A:U1H2601 4.1 53.1 0.8 C A:GLY80 4.3 81.6 1.0 CD1 A:ILE304 4.5 33.9 1.0 O A:GLY80 4.6 83.4 1.0 O A:HOH2821 4.7 59.8 1.0 C04 A:U1H2601 4.8 44.2 0.8 S A:DMS2604 4.8 58.3 0.6 CG2 A:ILE302 4.9 36.3 1.0 C03 A:U1H2601 4.9 43.0 0.8 O A:HOH2801 5.0 58.1 1.0

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 2) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:64.7 occ:0.80 F10 A:U1H2601 0.0 64.7 0.8 C07 A:U1H2601 1.4 62.5 0.8 F09 A:U1H2601 2.2 60.1 0.8 F08 A:U1H2601 2.2 60.6 0.8 C06 A:U1H2601 2.4 55.3 0.8 O A:HOH2823 2.7 57.3 1.0 C05 A:U1H2601 3.0 53.6 0.8 C11 A:U1H2601 3.4 58.0 0.8 C1 A:DMS2605 4.0 53.0 0.6 C04 A:U1H2601 4.3 44.2 0.8 CA A:GLY80 4.5 75.8 1.0 CZ A:PHE194 4.5 40.9 1.0 C12 A:U1H2601 4.5 53.1 0.8 N A:GLY80 4.8 74.7 1.0 CG2 A:ILE302 4.9 36.3 1.0 C03 A:U1H2601 4.9 43.0 0.8

C.Y.Huang, S.Aumonier, S.Engilberge, D.Eris, K.M.L.Smith, F.Leonarski, J.A.Wojdyla, J.H.Beale, D.Buntschu, A.Pauluhn, M.E.Sharpe, A.Metz, V.Olieric, M.Wang. Probing Ligand Binding of Endothiapepsin By `Temperature-Resolved' Macromolecular Crystallography. Acta Crystallogr D Struct V. 78 964 2022BIOL.
ISSN: ISSN 2059-7983
PubMed: 35916221
DOI: 10.1107/S205979832200612X