Fluorine in PDB 7h5n: Crystal Structure of Endothiapepsin PN_RT2 in Complex with TL00150 at 296 K

All present enzymatic activity of Crystal Structure of Endothiapepsin PN_RT2 in Complex with TL00150 at 296 K:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin PN_RT2 in Complex with TL00150 at 296 K, PDB code: 7h5n 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)	43.34 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.964, 73.982, 53.176, 90, 109.44, 90
R / Rfree (%)	21.8 / 25.2

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin PN_RT2 in Complex with TL00150 at 296 K (pdb code 7h5n). 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 PN_RT2 in Complex with TL00150 at 296 K, PDB code: 7h5n:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin PN_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 PN_RT2 in Complex with TL00150 at 296 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F912 b:53.2 occ:0.59 F08 A:U1H912 0.0 53.2 0.6 C07 A:U1H912 1.4 53.0 0.6 F09 A:U1H912 2.2 53.1 0.6 F10 A:U1H912 2.2 52.7 0.6 C06 A:U1H912 2.3 52.9 0.6 C05 A:U1H912 2.9 52.9 0.6 C11 A:U1H912 3.4 53.0 0.6 CD1 A:PHE116 3.5 50.7 1.0 CE1 A:PHE116 3.5 51.2 1.0 OD1 A:ASP119 3.7 59.0 1.0 CG A:ASP119 4.0 57.1 1.0 CD1 A:ILE122 4.1 30.9 1.0 C04 A:U1H912 4.2 53.0 0.6 CB A:ASP119 4.4 50.1 1.0 O A:HOH1080 4.5 41.3 1.0 O A:SER115 4.5 52.8 1.0 C12 A:U1H912 4.6 53.0 0.6 CZ A:PHE116 4.6 51.1 1.0 CG A:PHE116 4.6 50.2 1.0 OD2 A:ASP119 4.6 59.8 1.0 CA A:PHE116 4.8 50.3 1.0 C03 A:U1H912 4.9 52.9 0.6 OG A:SER115 4.9 59.6 1.0 C A:SER115 5.0 52.5 1.0 CG2 A:ILE122 5.0 31.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin PN_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 PN_RT2 in Complex with TL00150 at 296 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F912 b:53.1 occ:0.59 F09 A:U1H912 0.0 53.1 0.6 C07 A:U1H912 1.4 53.0 0.6 F08 A:U1H912 2.2 53.2 0.6 F10 A:U1H912 2.2 52.7 0.6 C06 A:U1H912 2.4 52.9 0.6 C05 A:U1H912 2.9 52.9 0.6 C11 A:U1H912 3.5 53.0 0.6 C1 A:DMS903 3.7 44.4 0.7 OD1 A:ASP119 3.9 59.0 1.0 C04 A:U1H912 4.2 53.0 0.6 CD1 A:ILE122 4.3 30.9 1.0 CG A:ASP119 4.4 57.1 1.0 O A:HOH1008 4.5 29.2 1.0 C12 A:U1H912 4.6 53.0 0.6 O A:HOH1131 4.6 48.8 1.0 OD2 A:ASP119 4.7 59.8 1.0 CB A:ALA16 4.8 29.6 1.0 C03 A:U1H912 4.9 52.9 0.6 OD2 A:ASP33 4.9 29.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin PN_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 PN_RT2 in Complex with TL00150 at 296 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F912 b:52.7 occ:0.59 F10 A:U1H912 0.0 52.7 0.6 C07 A:U1H912 1.4 53.0 0.6 F09 A:U1H912 2.2 53.1 0.6 F08 A:U1H912 2.2 53.2 0.6 C06 A:U1H912 2.4 52.9 0.6 C11 A:U1H912 2.7 53.0 0.6 OG A:SER115 3.2 59.6 1.0 C05 A:U1H912 3.6 52.9 0.6 OD1 A:ASP119 3.8 59.0 1.0 OD2 A:ASP81 4.1 67.0 1.0 C12 A:U1H912 4.1 53.0 0.6 O A:SER115 4.2 52.8 1.0 CB A:SER115 4.3 55.6 1.0 C A:SER115 4.5 52.5 1.0 CE1 A:PHE116 4.6 51.2 1.0 CD1 A:PHE116 4.7 50.7 1.0 C1 A:DMS903 4.7 44.4 0.7 O A:HOH1069 4.8 55.3 1.0 CG A:ASP119 4.8 57.1 1.0 C04 A:U1H912 4.8 53.0 0.6 C2 A:DMS903 4.8 44.9 0.7 CA A:SER115 5.0 53.6 1.0 C03 A:U1H912 5.0 52.9 0.6

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