Fluorine in PDB 7h59: Crystal Structure of Endothiapepsin IS_CRYO3 in Complex with AC39729 at 100 K

All present enzymatic activity of Crystal Structure of Endothiapepsin IS_CRYO3 in Complex with AC39729 at 100 K:
3.4.23.22;

The structure of Crystal Structure of Endothiapepsin IS_CRYO3 in Complex with AC39729 at 100 K, PDB code: 7h59 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)	40.02 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.56, 74.18, 53.3, 90, 110.1, 90
R / Rfree (%)	19.8 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of Endothiapepsin IS_CRYO3 in Complex with AC39729 at 100 K (pdb code 7h59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Endothiapepsin IS_CRYO3 in Complex with AC39729 at 100 K, PDB code: 7h59:

Fluorine binding site 1 out of 1 in the Crystal Structure of Endothiapepsin IS_CRYO3 in Complex with AC39729 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_CRYO3 in Complex with AC39729 at 100 K within 5.0Å range: probe atom residue distance (Å) B Occ A:F403 b:41.1 occ:0.99 F06 A:U1Q403 0.0 41.1 1.0 C05 A:U1Q403 1.4 40.9 1.0 C04 A:U1Q403 2.4 40.7 1.0 C07 A:U1Q403 2.4 40.9 1.0 CD2 A:LEU125 3.3 24.9 1.0 CZ A:PHE116 3.5 28.4 1.0 N08 A:U1Q403 3.6 41.0 1.0 CE1 A:PHE116 3.6 29.0 1.0 C03 A:U1Q403 3.6 40.6 1.0 CD2 A:TYR79 3.7 24.6 1.0 CG A:TYR79 3.8 24.6 1.0 CE2 A:TYR79 3.8 25.3 1.0 CD1 A:LEU125 3.9 24.9 1.0 C2 A:DMS431 3.9 60.2 1.0 CD1 A:TYR79 3.9 25.1 1.0 CZ A:TYR79 3.9 26.2 1.0 O A:HOH586 3.9 37.4 1.0 CE1 A:TYR79 4.0 25.6 1.0 C02 A:U1Q403 4.1 40.7 1.0 CG A:LEU125 4.2 24.3 1.0 OG A:SER83 4.4 31.6 1.0 CB A:TYR79 4.5 25.6 1.0 OH A:TYR79 4.6 26.7 1.0 CE2 A:PHE116 4.7 28.7 1.0 S A:DMS431 4.8 60.4 1.0 O A:DMS431 4.8 60.7 1.0 OD2 A:ASP35 4.9 25.3 1.0 CD1 A:PHE116 5.0 28.7 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