Fluorine in PDB 7qmc: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 4)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 4):
3.4.23.22;

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 4), PDB code: 7qmc 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)	37.36 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.878, 73.961, 53.178, 90, 109.32, 90
R / Rfree (%)	18.6 / 21.6

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 4) (pdb code 7qmc). 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 4), PDB code: 7qmc:
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 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:61.7 occ:0.79 F08 A:U1H2601 0.0 61.7 0.8 C07 A:U1H2601 1.4 63.4 0.8 F10 A:U1H2601 2.2 67.1 0.8 F09 A:U1H2601 2.2 61.6 0.8 C06 A:U1H2601 2.4 56.8 0.8 C05 A:U1H2601 2.8 54.0 0.8 CG2 A:ILE302 3.2 40.1 1.0 C11 A:U1H2601 3.5 59.1 0.8 CD1 A:ILE304 3.9 35.8 1.0 C04 A:U1H2601 4.2 45.8 0.8 CG2 A:ILE300 4.2 48.0 1.0 CG1 A:ILE304 4.4 31.3 1.0 CB A:ILE302 4.6 36.9 1.0 CD1 A:ILE217 4.6 34.2 1.0 C1 A:DMS2604 4.6 61.2 0.7 C12 A:U1H2601 4.6 53.1 0.8 CZ A:PHE194 4.9 43.1 1.0 C03 A:U1H2601 4.9 41.6 0.8 CD1 A:ILE302 5.0 46.3 1.0

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:61.6 occ:0.79 F09 A:U1H2601 0.0 61.6 0.8 C07 A:U1H2601 1.4 63.4 0.8 F10 A:U1H2601 2.2 67.1 0.8 F08 A:U1H2601 2.2 61.7 0.8 C06 A:U1H2601 2.4 56.8 0.8 C11 A:U1H2601 2.7 59.1 0.8 C1 A:DMS2604 3.1 61.2 0.7 CA A:GLY80 3.3 73.0 1.0 C05 A:U1H2601 3.6 54.0 0.8 CG2 A:ILE300 3.8 48.0 1.0 N A:GLY80 4.1 71.0 1.0 C12 A:U1H2601 4.1 53.1 0.8 C A:GLY80 4.3 76.2 1.0 CD1 A:ILE304 4.5 35.8 1.0 O A:GLY80 4.6 76.5 1.0 C04 A:U1H2601 4.8 45.8 0.8 S A:DMS2604 4.8 62.1 0.7 CG2 A:ILE302 4.8 40.1 1.0 C03 A:U1H2601 4.9 41.6 0.8

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 4)


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 4) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:67.1 occ:0.79 F10 A:U1H2601 0.0 67.1 0.8 C07 A:U1H2601 1.4 63.4 0.8 F09 A:U1H2601 2.2 61.6 0.8 F08 A:U1H2601 2.2 61.7 0.8 C06 A:U1H2601 2.4 56.8 0.8 C05 A:U1H2601 3.0 54.0 0.8 C11 A:U1H2601 3.4 59.1 0.8 C1 A:DMS2605 3.9 52.5 0.7 C04 A:U1H2601 4.3 45.8 0.8 CZ A:PHE194 4.5 43.1 1.0 CA A:GLY80 4.5 73.0 1.0 C12 A:U1H2601 4.5 53.1 0.8 N A:GLY80 4.8 71.0 1.0 CG2 A:ILE302 4.8 40.1 1.0 C03 A:U1H2601 4.9 41.6 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