Chlorine in PDB 8pb6: Psim in Complex with Sah and Baeocystin

The structure of Psim in Complex with Sah and Baeocystin, PDB code: 8pb6 was solved by S.Werten, J.Hudspeth, B.Rupp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.27 / 0.93
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.226, 78.54, 83.725, 90, 90, 90
R / Rfree (%)	13.8 / 15.2

The binding sites of Chlorine atom in the Psim in Complex with Sah and Baeocystin (pdb code 8pb6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Psim in Complex with Sah and Baeocystin, PDB code: 8pb6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Psim in Complex with Sah and Baeocystin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Psim in Complex with Sah and Baeocystin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:22.6 occ:1.00 H A:ASP12 2.4 17.7 0.7 H A:ASP12 2.4 17.7 0.3 HH12 A:ARG55 2.5 17.5 1.0 HG23 A:ILE11 2.6 21.4 0.3 HH22 A:ARG55 2.6 16.5 1.0 HA A:ILE11 3.0 20.0 0.3 HA A:ILE11 3.1 18.1 0.7 O A:HOH839 3.2 41.3 1.0 HB3 A:ASP12 3.2 19.7 1.0 HG23 A:ILE11 3.2 18.6 0.7 NH1 A:ARG55 3.2 14.5 1.0 N A:ASP12 3.2 14.8 1.0 NH2 A:ARG55 3.3 13.7 1.0 CG2 A:ILE11 3.5 17.9 0.3 HD13 A:ILE11 3.7 23.1 0.7 HG12 A:ILE11 3.7 21.0 0.3 CZ A:ARG55 3.7 13.5 1.0 CA A:ILE11 3.8 16.7 0.3 HG22 A:ILE11 3.9 21.4 0.3 CB A:ASP12 3.9 16.4 1.0 HH11 A:ARG55 3.9 17.5 1.0 CA A:ILE11 4.0 15.0 0.7 C A:ILE11 4.0 15.7 0.3 HH21 A:ARG55 4.1 16.5 1.0 HB2 A:ASP12 4.1 19.7 1.0 O A:HOH579 4.1 33.8 1.0 CA A:ASP12 4.1 14.7 1.0 CB A:ILE11 4.1 17.3 0.3 C A:ILE11 4.1 13.7 0.7 HG21 A:ILE11 4.1 21.4 0.3 CG2 A:ILE11 4.1 15.5 0.7 O A:ASP12 4.1 13.9 1.0 HD12 A:ILE11 4.2 23.1 0.7 HB2 A:LEU16 4.2 13.9 1.0 CG1 A:ILE11 4.4 17.5 0.3 CD1 A:ILE11 4.4 19.2 0.7 HG22 A:ILE11 4.5 18.6 0.7 C A:ASP12 4.5 14.1 1.0 HB3 A:ALA15 4.5 20.0 1.0 CB A:ILE11 4.6 16.0 0.7 HG21 A:ILE11 4.8 18.6 0.7 O A:PRO10 4.8 16.3 1.0 HG13 A:ILE11 4.9 21.0 0.3 HA A:ASP12 5.0 17.7 1.0

Chlorine binding site 2 out of 2 in the Psim in Complex with Sah and Baeocystin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Psim in Complex with Sah and Baeocystin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:24.1 occ:1.00 H A:ILE155 2.3 11.2 1.0 HE A:ARG141 2.5 17.8 1.0 N A:ILE155 3.1 9.4 1.0 HA A:SER154 3.1 12.6 1.0 HG2 A:ARG141 3.2 13.6 1.0 NE A:ARG141 3.3 14.8 1.0 HB A:ILE155 3.3 12.1 1.0 HB2 A:SER154 3.5 15.8 1.0 HD3 A:ARG141 3.5 17.8 1.0 O A:ILE155 3.5 12.6 1.0 O A:HOH511 3.6 31.1 1.0 HG12 A:ILE155 3.7 12.0 1.0 CD A:ARG141 3.7 14.8 1.0 CA A:SER154 3.8 10.4 1.0 CG A:ARG141 3.9 11.3 1.0 CA A:ILE155 3.9 9.1 1.0 HH21 A:ARG141 3.9 19.0 1.0 C A:SER154 4.0 9.2 1.0 CB A:ILE155 4.0 10.1 1.0 CB A:SER154 4.0 13.1 1.0 O A:HOH660 4.1 23.2 1.0 O A:HOH776 4.1 16.9 1.0 C A:ILE155 4.2 9.6 1.0 HB3 A:SER154 4.3 15.8 1.0 CZ A:ARG141 4.3 14.2 1.0 CG1 A:ILE155 4.3 10.0 1.0 HG3 A:ARG141 4.4 13.6 1.0 NH2 A:ARG141 4.5 15.8 1.0 O A:HOH927 4.6 24.4 1.0 HD2 A:ARG141 4.7 17.8 1.0 HG13 A:ILE155 4.7 12.0 1.0 HA A:ILE155 4.8 11.0 1.0 O A:LEU153 4.8 11.5 1.0 HA A:ARG141 4.9 10.9 1.0 HB3 A:ARG141 4.9 12.0 1.0 CB A:ARG141 5.0 10.0 1.0

J.Hudspeth, K.Rogge, S.Dorner, M.Mull, D.Hoffmeister, B.Rupp, S.Werten. Methyl Transfer in Psilocybin Biosynthesis Nat Commun V. 15 2709 2024.
ISSN: ESSN 2041-1723
DOI: 10.1038/S41467-024-46997-Z