Fluorine in PDB 7h5m: Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K

All present enzymatic activity of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5m 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)	42.36 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.847, 72.8, 52.53, 90, 109.16, 90
R / Rfree (%)	19.2 / 23.8

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin PN_CRYO1 in Complex with TL00150 at 100 K (pdb code 7h5m). 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_CRYO1 in Complex with TL00150 at 100 K, PDB code: 7h5m:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Endothiapepsin PN_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 PN_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:43.6 occ:0.76 F08 A:U1H903 0.0 43.6 0.8 C07 A:U1H903 1.4 43.3 0.8 F09 A:U1H903 2.2 43.4 0.8 F10 A:U1H903 2.2 43.0 0.8 C06 A:U1H903 2.4 42.7 0.8 C05 A:U1H903 2.7 42.6 0.8 OD1 A:ASP119 2.9 46.3 1.0 C11 A:U1H903 3.6 42.4 0.8 CG A:ASP119 3.8 44.4 1.0 CE1 A:PHE116 3.8 30.0 1.0 CD1 A:PHE116 3.9 28.9 1.0 CD1 A:ILE122 3.9 26.6 1.0 C04 A:U1H903 4.1 42.4 0.8 CB A:ASP119 4.3 35.4 1.0 O A:SER115 4.5 31.7 1.0 OG A:SER115 4.7 35.7 0.4 C12 A:U1H903 4.7 42.4 0.8 O A:HOH1124 4.7 28.8 1.0 OD2 A:ASP119 4.8 48.2 1.0 CZ A:PHE116 4.8 29.4 1.0 CG2 A:ILE122 4.9 25.5 1.0 C03 A:U1H903 4.9 42.1 0.8 CG A:PHE116 4.9 28.2 1.0 O A:HOH1287 5.0 53.2 1.0 O A:HOH1098 5.0 48.3 1.0 OD2 A:ASP33 5.0 25.6 1.0 C A:SER115 5.0 31.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Endothiapepsin PN_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 PN_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:43.4 occ:0.76 F09 A:U1H903 0.0 43.4 0.8 C07 A:U1H903 1.4 43.3 0.8 F10 A:U1H903 2.2 43.0 0.8 F08 A:U1H903 2.2 43.6 0.8 C06 A:U1H903 2.4 42.7 0.8 O A:HOH1287 2.9 53.2 1.0 C11 A:U1H903 3.2 42.4 0.8 C05 A:U1H903 3.2 42.6 0.8 OD1 A:ASP119 3.4 46.3 1.0 OG A:SER115 3.5 35.7 0.4 C1 A:DMS905 4.1 33.7 0.9 C2 A:DMS905 4.3 34.2 0.9 O A:HOH1098 4.3 48.3 1.0 OD2 A:ASP81 4.3 48.0 1.0 C12 A:U1H903 4.4 42.4 0.8 C04 A:U1H903 4.5 42.4 0.8 O A:HOH1257 4.6 53.9 1.0 CG A:ASP119 4.6 44.4 1.0 CB A:SER115 4.7 33.6 0.6 CB A:SER115 4.7 33.2 0.4 S A:DMS905 4.7 34.0 0.9 O A:SER115 4.8 31.7 1.0 C03 A:U1H903 5.0 42.1 0.8

Fluorine binding site 3 out of 3 in the Crystal Structure of Endothiapepsin PN_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 PN_CRYO1 in Complex with TL00150 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:43.0 occ:0.76 F10 A:U1H903 0.0 43.0 0.8 C07 A:U1H903 1.4 43.3 0.8 F09 A:U1H903 2.2 43.4 0.8 F08 A:U1H903 2.2 43.6 0.8 C06 A:U1H903 2.4 42.7 0.8 C11 A:U1H903 2.8 42.4 0.8 OG A:SER115 2.9 35.7 0.4 CB A:SER115 3.4 33.2 0.4 CB A:SER115 3.4 33.6 0.6 CE1 A:PHE116 3.5 30.0 1.0 CD1 A:PHE116 3.6 28.9 1.0 C05 A:U1H903 3.6 42.6 0.8 C A:SER115 3.7 31.4 1.0 O A:SER115 3.8 31.7 1.0 OD1 A:ASP119 3.9 46.3 1.0 N A:PHE116 4.0 29.6 1.0 CZ A:PHE116 4.0 29.4 1.0 CG A:PHE116 4.1 28.2 1.0 CA A:SER115 4.2 31.6 0.4 C12 A:U1H903 4.2 42.4 0.8 CA A:SER115 4.2 31.6 0.6 OD2 A:ASP81 4.2 48.0 1.0 CA A:PHE116 4.3 28.7 1.0 CB A:SER83 4.3 33.4 1.0 OG A:SER83 4.4 36.8 1.0 CE2 A:PHE116 4.5 29.7 1.0 OG A:SER115 4.5 36.5 0.6 CD2 A:PHE116 4.5 28.4 1.0 O A:HOH1098 4.5 48.3 1.0 C04 A:U1H903 4.8 42.4 0.8 CB A:PHE116 4.8 28.0 1.0 O A:HOH1287 4.9 53.2 1.0 C03 A:U1H903 5.0 42.1 0.8

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