Fluorine in PDB 7h5t: Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 K

All present enzymatic activity of Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 K:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 K, PDB code: 7h5t 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)	41.86 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.97, 74.2, 53.94, 90, 109.98, 90
R / Rfree (%)	18.1 / 21

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 K (pdb code 7h5t). 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_RT2 in Complex with TL00150 at 296 K, PDB code: 7h5t:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 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_RT2 in Complex with TL00150 at 296 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:59.1 occ:0.71 F08 A:U1H903 0.0 59.1 0.7 C07 A:U1H903 1.4 58.6 0.7 F10 A:U1H903 2.2 58.8 0.7 F09 A:U1H903 2.2 57.9 0.7 C06 A:U1H903 2.4 58.3 0.7 C05 A:U1H903 2.8 58.1 0.7 OD2 A:ASP119 3.0 63.4 1.0 C11 A:U1H903 3.6 58.0 0.7 CE1 A:PHE116 3.7 46.8 1.0 CD1 A:PHE116 3.8 46.1 1.0 CG A:ASP119 4.1 60.6 1.0 C04 A:U1H903 4.1 57.9 0.7 CD1 A:ILE122 4.2 35.2 1.0 CB A:ASP119 4.5 51.8 1.0 O A:SER115 4.6 46.3 1.0 C12 A:U1H903 4.7 57.8 0.7 CZ A:PHE116 4.7 46.7 1.0 C03 A:U1H903 4.9 57.7 0.7 CG A:PHE116 4.9 45.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 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_RT2 in Complex with TL00150 at 296 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:57.9 occ:0.71 F09 A:U1H903 0.0 57.9 0.7 C07 A:U1H903 1.4 58.6 0.7 F10 A:U1H903 2.2 58.8 0.7 F08 A:U1H903 2.2 59.1 0.7 C06 A:U1H903 2.4 58.3 0.7 C05 A:U1H903 3.2 58.1 0.7 C11 A:U1H903 3.3 58.0 0.7 OD2 A:ASP119 3.4 63.4 1.0 C1 A:DMS905 4.0 52.0 0.7 OD2 A:ASP81 4.4 65.6 1.0 C04 A:U1H903 4.5 57.9 0.7 C12 A:U1H903 4.5 57.8 0.7 CG A:ASP119 4.6 60.6 1.0 O A:HOH1110 4.7 77.6 1.0 S A:DMS905 4.9 52.3 0.7

Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin IS_RT2 in Complex with TL00150 at 296 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_RT2 in Complex with TL00150 at 296 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:58.8 occ:0.71 F10 A:U1H903 0.0 58.8 0.7 C07 A:U1H903 1.4 58.6 0.7 F09 A:U1H903 2.2 57.9 0.7 F08 A:U1H903 2.2 59.1 0.7 C06 A:U1H903 2.4 58.3 0.7 C11 A:U1H903 2.8 58.0 0.7 OG A:SER115 3.4 53.1 1.0 CE1 A:PHE116 3.5 46.8 1.0 C05 A:U1H903 3.6 58.1 0.7 CD1 A:PHE116 3.7 46.1 1.0 CB A:SER115 3.8 49.4 1.0 OD2 A:ASP119 4.0 63.4 1.0 O A:SER115 4.0 46.3 1.0 CZ A:PHE116 4.0 46.7 1.0 C A:SER115 4.0 46.4 1.0 C12 A:U1H903 4.1 57.8 0.7 OD2 A:ASP81 4.1 65.6 1.0 OG A:SER83 4.3 59.0 1.0 CG A:PHE116 4.4 45.5 1.0 N A:PHE116 4.4 45.4 1.0 CB A:SER83 4.4 56.4 1.0 CA A:SER115 4.6 47.2 1.0 CE2 A:PHE116 4.6 47.0 1.0 CA A:PHE116 4.7 45.0 1.0 C04 A:U1H903 4.7 57.9 0.7 CD2 A:PHE116 4.8 46.1 1.0 O A:HOH1110 4.9 77.6 1.0 C03 A:U1H903 4.9 57.7 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