Fluorine in PDB 7qn3: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 13)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 13):
3.4.23.22;

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 13), PDB code: 7qn3 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)	35.29 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.006, 74.103, 53.31, 90, 109.54, 90
R / Rfree (%)	15.8 / 18.7

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 13) (pdb code 7qn3). 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 Up Structure 13), PDB code: 7qn3:
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 Up Structure 13)


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 Up Structure 13) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:65.0 occ:0.74 F08 A:U1H2601 0.0 65.0 0.7 C07 A:U1H2601 1.4 67.2 0.7 F10 A:U1H2601 2.2 69.5 0.7 F09 A:U1H2601 2.3 63.4 0.7 C06 A:U1H2601 2.4 58.6 0.7 C05 A:U1H2601 2.8 56.4 0.7 CG2 A:ILE302 3.2 44.2 1.0 C11 A:U1H2601 3.6 64.4 0.7 CD1 A:ILE304 3.9 36.3 1.0 C04 A:U1H2601 4.1 48.1 0.7 CG2 A:ILE300 4.2 50.5 1.0 CG1 A:ILE304 4.4 30.3 1.0 CB A:ILE302 4.6 38.7 1.0 CD1 A:ILE217 4.6 33.7 1.0 C12 A:U1H2601 4.7 60.8 0.7 C03 A:U1H2601 4.9 47.7 0.7 CZ A:PHE194 4.9 39.1 1.0 CD1 A:ILE302 4.9 50.8 1.0

Fluorine binding site 2 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 13)


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 Up Structure 13) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:63.4 occ:0.74 F09 A:U1H2601 0.0 63.4 0.7 C07 A:U1H2601 1.4 67.2 0.7 F10 A:U1H2601 2.3 69.5 0.7 F08 A:U1H2601 2.3 65.0 0.7 C06 A:U1H2601 2.3 58.6 0.7 C11 A:U1H2601 2.7 64.4 0.7 CA A:GLY80 3.4 83.4 1.0 C05 A:U1H2601 3.6 56.4 0.7 CG2 A:ILE300 3.8 50.5 1.0 C12 A:U1H2601 4.1 60.8 0.7 S A:DMS2604 4.2 70.9 0.7 O A:DMS2604 4.3 73.7 0.7 C A:GLY80 4.3 88.6 1.0 N A:GLY80 4.3 81.2 1.0 O A:GLY80 4.4 87.2 1.0 CD1 A:ILE304 4.4 36.3 1.0 C1 A:DMS2604 4.7 56.2 0.7 C04 A:U1H2601 4.7 48.1 0.7 CG2 A:ILE302 4.9 44.2 1.0 C03 A:U1H2601 4.9 47.7 0.7

Fluorine binding site 3 out of 3 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 13)


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 Up Structure 13) within 5.0Å range: probe atom residue distance (Å) B Occ A:F2601 b:69.5 occ:0.74 F10 A:U1H2601 0.0 69.5 0.7 C07 A:U1H2601 1.4 67.2 0.7 F08 A:U1H2601 2.2 65.0 0.7 F09 A:U1H2601 2.3 63.4 0.7 C06 A:U1H2601 2.3 58.6 0.7 C05 A:U1H2601 3.0 56.4 0.7 C11 A:U1H2601 3.3 64.4 0.7 C2 A:DMS2605 4.2 64.7 0.8 C04 A:U1H2601 4.2 48.1 0.7 CA A:GLY80 4.4 83.4 1.0 C12 A:U1H2601 4.4 60.8 0.7 CZ A:PHE194 4.7 39.1 1.0 C1 A:DMS2605 4.7 68.7 0.8 N A:GLY80 4.8 81.2 1.0 C03 A:U1H2601 4.8 47.7 0.7 CG2 A:ILE302 4.9 44.2 1.0

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