Chlorine in PDB 8z30: Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex

All present enzymatic activity of Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex:
2.3.2.31;

The structure of Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex, PDB code: 8z30 was solved by F.Zhong, K.Ruan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.53 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	94.039, 114.758, 66.186, 90, 109.75, 90
R / Rfree (%)	19.6 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex (pdb code 8z30). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex, PDB code: 8z30:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:74.2 occ:1.00 CL A:TLF202 0.0 74.2 1.0 C2 A:TLF202 1.8 50.5 1.0 C3 A:TLF202 2.8 37.0 1.0 C1 A:TLF202 2.8 46.8 1.0 C17 A:TLF202 3.0 47.5 1.0 CD2 A:LEU160 3.4 33.9 1.0 CB A:GLU159 3.4 33.4 1.0 N A:LEU160 3.9 32.3 1.0 C A:GLU159 3.9 34.0 1.0 CD1 A:LEU163 3.9 41.2 1.0 C4 A:TLF202 4.1 51.9 1.0 CG A:LEU160 4.1 32.8 1.0 C6 A:TLF202 4.1 53.5 1.0 CD1 A:LEU156 4.1 33.5 1.0 OE1 A:GLU159 4.2 43.1 1.0 O A:GLU159 4.3 36.4 1.0 CD A:GLU159 4.3 39.7 1.0 CA A:GLU159 4.3 31.1 1.0 CA A:LEU160 4.3 37.5 1.0 CG A:GLU159 4.4 32.1 1.0 CD1 A:LEU174 4.5 47.4 1.0 C5 A:TLF202 4.6 41.9 1.0 O A:LEU156 4.6 27.8 1.0 OE2 A:GLU159 4.8 36.3 1.0 CB A:LEU160 4.8 29.6 1.0 CG A:LEU163 5.0 45.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:83.0 occ:1.00 CL B:TLF203 0.0 83.0 1.0 C2 B:TLF203 1.8 52.9 1.0 C3 B:TLF203 2.8 45.9 1.0 C1 B:TLF203 2.8 60.2 1.0 C17 B:TLF203 3.1 57.0 1.0 CD2 B:LEU160 3.4 40.9 1.0 CB B:GLU159 3.4 35.0 1.0 CD1 B:LEU163 3.5 49.8 1.0 N B:LEU160 3.7 41.7 1.0 C B:GLU159 3.8 42.6 1.0 CG B:LEU160 4.0 40.6 1.0 O B:GLU159 4.0 45.2 1.0 C4 B:TLF203 4.1 66.8 1.0 CA B:LEU160 4.1 45.3 1.0 C6 B:TLF203 4.1 65.6 1.0 CA B:GLU159 4.2 42.2 1.0 OE1 B:GLU159 4.3 49.7 1.0 CD1 B:LEU174 4.4 52.3 1.0 CD1 B:LEU156 4.4 38.5 1.0 CD B:GLU159 4.5 50.3 1.0 C5 B:TLF203 4.6 60.9 1.0 CG B:GLU159 4.6 44.9 1.0 CB B:LEU160 4.6 41.9 1.0 CG B:LEU163 4.7 57.2 1.0 O B:LEU156 4.8 38.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hoip Pub Domain in Complex with Tolfenamic Acid Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:71.3 occ:1.00 CL C:TLF203 0.0 71.3 1.0 C2 C:TLF203 1.8 54.8 1.0 C3 C:TLF203 2.8 32.8 1.0 C1 C:TLF203 2.8 54.2 1.0 C17 C:TLF203 3.1 48.5 1.0 CD2 C:LEU160 3.4 36.2 1.0 CB C:GLU159 3.5 39.4 1.0 CD1 C:LEU163 3.8 39.6 1.0 N C:LEU160 3.8 30.4 1.0 C C:GLU159 3.9 35.4 1.0 CG C:LEU160 4.0 34.5 1.0 C4 C:TLF203 4.1 56.1 1.0 C6 C:TLF203 4.1 55.0 1.0 CD1 C:LEU156 4.2 33.3 1.0 O C:GLU159 4.2 34.0 1.0 CA C:LEU160 4.2 38.1 1.0 CD1 C:LEU174 4.3 46.1 1.0 CA C:GLU159 4.3 40.2 1.0 CD C:GLU159 4.5 43.3 1.0 OE1 C:GLU159 4.5 40.5 1.0 C5 C:TLF203 4.6 50.8 1.0 CG C:GLU159 4.6 37.0 1.0 O C:LEU156 4.6 31.5 1.0 CB C:LEU160 4.7 30.5 1.0 CG C:LEU163 4.8 45.7 1.0 OE2 C:GLU159 4.8 42.0 1.0

F.Zhong, Y.Zhou, M.Liu, L.Wang, F.Li, J.Zhang, Z.Han, Y.Shi, J.Gao, K.Ruan. Repurposing Tolfenamic Acid to Anchor the Uncharacterized Pocket of the Pub Domain For Proteolysis of the Atypical E3 Ligase Hoip. Acs Chem.Biol. 2024.
ISSN: ESSN 1554-8937
PubMed: 39513479
DOI: 10.1021/ACSCHEMBIO.4C00541