Fluorine in PDB 7h5p: Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K

All present enzymatic activity of Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5p was solved by C.-Y.Huang, S.Aumonier, V.Olieric, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.70 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.388, 73.398, 52.898, 90, 109.8, 90
R / Rfree (%)	18.5 / 24.2

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K (pdb code 7h5p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K


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 Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:33.8 occ:0.73 F08 A:U1H903 0.0 33.8 0.7 C07 A:U1H903 1.4 33.5 0.7 F10 A:U1H903 2.2 33.5 0.7 F09 A:U1H903 2.3 33.6 0.7 C06 A:U1H903 2.4 32.8 0.7 C05 A:U1H903 2.7 32.4 0.7 OD1 A:ASP119 3.3 39.8 1.0 C11 A:U1H903 3.6 32.3 0.7 CD1 A:PHE116 3.7 20.4 1.0 CD1 A:ILE122 3.8 19.9 1.0 CE1 A:PHE116 3.8 20.7 1.0 CG A:ASP119 3.9 37.9 1.0 C04 A:U1H903 4.1 32.0 0.7 CB A:ASP119 4.1 28.7 1.0 O A:HOH1146 4.4 17.1 1.0 O A:SER115 4.4 22.0 1.0 OG A:SER115 4.7 25.4 0.4 CG A:PHE116 4.7 19.6 1.0 CG2 A:ILE122 4.7 17.4 1.0 CA A:PHE116 4.7 19.6 1.0 C12 A:U1H903 4.8 31.9 0.7 CB A:ILE122 4.8 17.7 1.0 CZ A:PHE116 4.8 20.1 1.0 OD2 A:ASP119 4.8 40.8 1.0 CG1 A:ILE122 4.8 18.7 1.0 C A:SER115 4.9 21.3 1.0 C03 A:U1H903 5.0 31.5 0.7 O A:HOH1128 5.0 39.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K


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 Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:33.6 occ:0.73 F09 A:U1H903 0.0 33.6 0.7 C07 A:U1H903 1.4 33.5 0.7 F10 A:U1H903 2.2 33.5 0.7 F08 A:U1H903 2.3 33.8 0.7 C06 A:U1H903 2.4 32.8 0.7 C11 A:U1H903 3.1 32.3 0.7 C05 A:U1H903 3.4 32.4 0.7 OG A:SER115 3.5 25.4 0.4 OD1 A:ASP119 3.8 39.8 1.0 C1 A:DMS905 4.0 21.5 0.7 O A:HOH1128 4.2 39.4 1.0 C12 A:U1H903 4.4 31.9 0.7 CG A:ASP119 4.4 37.9 1.0 OD2 A:ASP81 4.5 36.7 1.0 C04 A:U1H903 4.6 32.0 0.7 C2 A:DMS905 4.6 21.6 0.7 CB A:SER115 4.7 22.8 0.6 CB A:SER115 4.7 22.8 0.4 O A:SER115 4.7 22.0 1.0 OD2 A:ASP119 4.8 40.8 1.0 C03 A:U1H903 5.0 31.5 0.7

Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K


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 Endothiapepsin PF_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:33.5 occ:0.73 F10 A:U1H903 0.0 33.5 0.7 C07 A:U1H903 1.4 33.5 0.7 F09 A:U1H903 2.2 33.6 0.7 F08 A:U1H903 2.2 33.8 0.7 C06 A:U1H903 2.4 32.8 0.7 C11 A:U1H903 2.8 32.3 0.7 OG A:SER115 2.9 25.4 0.4 CB A:SER115 3.5 22.8 0.4 CD1 A:PHE116 3.5 20.4 1.0 CE1 A:PHE116 3.5 20.7 1.0 CB A:SER115 3.6 22.8 0.6 C05 A:U1H903 3.6 32.4 0.7 C A:SER115 3.7 21.3 1.0 O A:SER115 3.7 22.0 1.0 N A:PHE116 3.9 20.0 1.0 CG A:PHE116 4.0 19.6 1.0 CZ A:PHE116 4.0 20.1 1.0 C12 A:U1H903 4.2 31.9 0.7 CA A:PHE116 4.2 19.6 1.0 CA A:SER115 4.2 21.2 0.4 CA A:SER115 4.3 21.2 0.6 OG A:SER83 4.3 26.1 1.0 CB A:SER83 4.4 23.8 1.0 OD2 A:ASP81 4.4 36.7 1.0 CD2 A:PHE116 4.5 19.8 1.0 CE2 A:PHE116 4.5 20.3 1.0 O A:HOH1128 4.5 39.4 1.0 C04 A:U1H903 4.7 32.0 0.7 OG A:SER115 4.7 25.4 0.6 CB A:PHE116 4.8 19.2 1.0 OD1 A:ASP119 4.8 39.8 1.0 C03 A:U1H903 5.0 31.5 0.7

C.Y.Huang, S.Aumonier, V.Olieric, M.Wang. CRYO2RT: A High-Throughput Method For Room-Temperature Macromolecular Crystallography From Cryocooled Crystals. Acta Crystallogr D Struct 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 39052318
DOI: 10.1107/S2059798324006697