Chlorine in PDB 9eto: Psik From Psilocybe Cubensis

All present enzymatic activity of Psik From Psilocybe Cubensis:
2.7.1.222;

The structure of Psik From Psilocybe Cubensis, PDB code: 9eto was solved by S.Werten, B.Rupp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.11 / 2.54
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	111.82, 70.14, 118.9, 90, 95.84, 90
R / Rfree (%)	19.7 / 24.3

The binding sites of Chlorine atom in the Psik From Psilocybe Cubensis (pdb code 9eto). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Psik From Psilocybe Cubensis, PDB code: 9eto:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Psik From Psilocybe Cubensis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Psik From Psilocybe Cubensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:54.4 occ:1.00 O B:HOH501 3.0 44.4 1.0 CA A:PHE170 3.8 46.0 1.0 CA B:PHE170 3.8 46.7 1.0 CD1 A:PHE170 4.0 49.4 1.0 CD1 B:PHE170 4.0 43.9 1.0 N A:PHE170 4.3 46.0 1.0 O A:LYS169 4.3 52.2 1.0 N B:PHE170 4.4 50.0 1.0 O B:LYS169 4.4 55.3 1.0 CB A:PHE170 4.4 46.0 1.0 CB B:PHE170 4.4 43.7 1.0 C A:LYS169 4.5 49.4 1.0 C B:LYS169 4.6 52.7 1.0 CG A:PHE170 4.7 46.1 1.0 O A:HOH501 4.7 44.0 1.0 CG B:PHE170 4.7 42.1 1.0 O B:PHE170 4.7 42.5 1.0 O A:PHE170 4.7 45.8 1.0 C A:PHE170 4.8 46.0 1.0 C B:PHE170 4.8 44.8 1.0 O A:PRO166 4.9 50.8 1.0 CE1 A:PHE170 4.9 47.9 1.0 O B:PRO166 5.0 54.0 1.0

Chlorine binding site 2 out of 5 in the Psik From Psilocybe Cubensis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Psik From Psilocybe Cubensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:85.6 occ:1.00 N A:GLY323 3.4 60.6 1.0 CA A:GLY323 4.1 62.6 1.0 C A:TRP322 4.4 61.3 1.0 CA A:TRP322 4.5 58.7 1.0 CD1 A:TRP322 4.6 51.2 1.0 CB A:TRP322 4.8 54.8 1.0 NE2 A:GLN276 4.9 49.8 1.0 O A:GLY323 4.9 74.8 1.0 CG A:TRP322 5.0 51.9 1.0

Chlorine binding site 3 out of 5 in the Psik From Psilocybe Cubensis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Psik From Psilocybe Cubensis within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:74.9 occ:1.00 N A:THR52 3.2 60.8 1.0 OG1 A:THR52 3.6 72.1 1.0 CA A:HIS51 3.6 57.2 1.0 N A:SER53 3.8 53.9 1.0 C A:HIS51 3.9 59.3 1.0 OG A:SER53 4.0 70.4 1.0 CB A:HIS51 4.0 55.2 1.0 ND1 A:HIS51 4.2 64.2 1.0 CA A:THR52 4.2 64.3 1.0 C A:THR52 4.5 59.2 1.0 O A:SER53 4.5 51.4 1.0 CG A:HIS51 4.5 57.6 1.0 CB A:THR52 4.6 65.9 1.0 O A:GLY50 4.6 57.7 1.0 CA A:SER53 4.8 56.7 1.0 N A:HIS51 4.8 55.4 1.0

Chlorine binding site 4 out of 5 in the Psik From Psilocybe Cubensis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Psik From Psilocybe Cubensis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl407 b:74.4 occ:1.00 N B:GLY323 3.4 55.2 1.0 CA B:GLY323 4.1 59.1 1.0 C B:TRP322 4.3 54.3 1.0 CA B:TRP322 4.4 53.7 1.0 CD1 B:TRP322 4.6 56.9 1.0 O B:GLY323 4.8 77.5 1.0 CB B:TRP322 4.8 51.6 1.0 NE2 B:GLN276 4.9 43.7 1.0 C B:GLY323 4.9 62.6 1.0 CG B:TRP322 5.0 53.5 1.0

Chlorine binding site 5 out of 5 in the Psik From Psilocybe Cubensis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Psik From Psilocybe Cubensis within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl408 b:84.4 occ:1.00 N B:THR52 3.4 63.5 1.0 OG1 B:THR52 3.4 73.7 1.0 CA B:HIS51 3.9 58.6 1.0 N B:SER53 4.0 59.4 1.0 OG B:SER53 4.1 67.0 1.0 C B:HIS51 4.2 59.4 1.0 CA B:THR52 4.3 64.5 1.0 CB B:HIS51 4.4 57.2 1.0 CB B:THR52 4.5 67.7 1.0 ND1 B:HIS51 4.5 63.3 1.0 C B:THR52 4.6 61.3 1.0 O B:GLY50 4.7 62.0 1.0 O B:SER53 4.8 56.9 1.0 CG B:HIS51 4.9 60.5 1.0

K.Rogge, T.J.Wagner, D.Hoffmeister, B.Rupp, S.Werten. Substrate Recognition By the 4-Hydroxytryptamine Kinase Psik in Psilocybin Biosynthesis. Febs Lett. 2024.
ISSN: ISSN 0014-5793
PubMed: 39449146
DOI: 10.1002/1873-3468.15042