Fluorine in PDB 7h5s: Crystal Structure of Endothiapepsin IS_CRYO1 in Complex with TL00150 at 100 K

All present enzymatic activity of Crystal Structure of Endothiapepsin IS_CRYO1 in Complex with TL00150 at 100 K:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin IS_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5s 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)	41.56 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.72, 74.14, 53.39, 90, 109.96, 90
R / Rfree (%)	23.2 / 27.5

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin IS_CRYO1 in Complex with TL00150 at 100 K (pdb code 7h5s). 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 IS_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5s:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin IS_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 IS_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:42.8 occ:0.83 F08 A:U1H903 0.0 42.8 0.8 C07 A:U1H903 1.4 42.7 0.8 F09 A:U1H903 2.2 43.3 0.8 F10 A:U1H903 2.2 42.6 0.8 C06 A:U1H903 2.4 42.1 0.8 C05 A:U1H903 2.8 41.8 0.8 OD2 A:ASP119 3.5 40.8 1.0 CE1 A:PHE116 3.5 27.5 1.0 C11 A:U1H903 3.6 41.7 0.8 CD1 A:PHE116 3.6 27.2 1.0 CD1 A:ILE122 3.9 21.9 1.0 C04 A:U1H903 4.1 41.5 0.8 CG A:ASP119 4.2 38.4 1.0 O A:SER115 4.3 27.7 1.0 O A:HOH1107 4.5 18.8 1.0 CB A:ASP119 4.5 30.2 1.0 CZ A:PHE116 4.6 27.1 1.0 O A:HOH1112 4.6 54.0 1.0 CG A:PHE116 4.7 26.5 1.0 C12 A:U1H903 4.7 41.3 0.8 CA A:PHE116 4.8 26.4 1.0 CG2 A:ILE122 4.8 20.8 1.0 C A:SER115 4.9 27.5 1.0 C03 A:U1H903 4.9 41.0 0.8 OG A:SER115 5.0 32.0 1.0 CG1 A:ILE122 5.0 20.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin IS_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 IS_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:43.3 occ:0.83 F09 A:U1H903 0.0 43.3 0.8 C07 A:U1H903 1.4 42.7 0.8 F10 A:U1H903 2.2 42.6 0.8 F08 A:U1H903 2.2 42.8 0.8 C06 A:U1H903 2.4 42.1 0.8 O A:HOH1284 3.0 38.9 1.0 C05 A:U1H903 3.2 41.8 0.8 C11 A:U1H903 3.2 41.7 0.8 O A:HOH1112 3.6 54.0 1.0 OD2 A:ASP119 3.7 40.8 1.0 C1 A:DMS905 3.8 26.8 0.7 C2 A:DMS905 4.1 26.6 0.7 C04 A:U1H903 4.4 41.5 0.8 C12 A:U1H903 4.4 41.3 0.8 OG A:SER115 4.4 32.0 1.0 CG A:ASP119 4.6 38.4 1.0 OD2 A:ASP81 4.7 33.4 1.0 O A:SER115 4.7 27.7 1.0 S A:DMS905 4.8 26.9 0.7 C03 A:U1H903 4.9 41.0 0.8

Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin IS_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 IS_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:42.6 occ:0.83 F10 A:U1H903 0.0 42.6 0.8 C07 A:U1H903 1.4 42.7 0.8 F09 A:U1H903 2.2 43.3 0.8 F08 A:U1H903 2.2 42.8 0.8 C06 A:U1H903 2.4 42.1 0.8 C11 A:U1H903 2.8 41.7 0.8 OG A:SER115 2.9 32.0 1.0 CE1 A:PHE116 3.5 27.5 1.0 C05 A:U1H903 3.6 41.8 0.8 CD1 A:PHE116 3.6 27.2 1.0 O A:SER115 3.8 27.7 1.0 C A:SER115 3.9 27.5 1.0 CZ A:PHE116 3.9 27.1 1.0 CB A:SER115 3.9 29.1 1.0 O A:HOH1112 4.0 54.0 1.0 C12 A:U1H903 4.1 41.3 0.8 N A:PHE116 4.2 26.6 1.0 CG A:PHE116 4.2 26.5 1.0 OG A:SER83 4.2 31.5 1.0 CB A:SER83 4.3 28.0 1.0 OD2 A:ASP81 4.3 33.4 1.0 CE2 A:PHE116 4.4 27.5 1.0 CA A:PHE116 4.4 26.4 1.0 CD2 A:PHE116 4.5 27.1 1.0 CA A:SER115 4.5 27.4 1.0 OD2 A:ASP119 4.7 40.8 1.0 C04 A:U1H903 4.7 41.5 0.8 C03 A:U1H903 4.9 41.0 0.8 O A:HOH1284 4.9 38.9 1.0 CB A:PHE116 5.0 26.2 1.0

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