Chlorine in PDB 8pb3: Psim in Complex with Sah and Norbaeocystin, Monoclinic Crystal Form

The structure of Psim in Complex with Sah and Norbaeocystin, Monoclinic Crystal Form, PDB code: 8pb3 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)	20.69 / 1.18
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	166.04, 48.853, 115.452, 90, 131.4, 90
R / Rfree (%)	18.3 / 19.6

The structure of Psim in Complex with Sah and Norbaeocystin, Monoclinic Crystal Form also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the Psim in Complex with Sah and Norbaeocystin, Monoclinic Crystal Form (pdb code 8pb3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Psim in Complex with Sah and Norbaeocystin, Monoclinic Crystal Form, PDB code: 8pb3:

Chlorine binding site 1 out of 1 in the Psim in Complex with Sah and Norbaeocystin, Monoclinic Crystal Form


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 Norbaeocystin, Monoclinic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:30.7 occ:1.00 HB3 A:ASN77 2.9 20.1 1.0 O A:HOH698 2.9 27.0 1.0 HD1 A:TYR274 3.1 27.6 1.0 O A:HOH564 3.1 40.0 1.0 O A:HOH574 3.1 31.0 1.0 HB2 A:HIS2 3.1 27.1 1.0 H A:HIS2 3.2 27.8 0.5 H A:HIS2 3.4 27.8 0.5 N A:HIS2 3.5 23.1 1.0 HA A:HIS2 3.6 26.6 1.0 CB A:ASN77 3.7 16.7 1.0 CG A:ASN77 3.7 19.0 1.0 O A:GLY0 3.7 40.6 1.0 HA A:MET1 3.7 31.1 0.5 HA A:MET1 3.8 31.1 0.5 OD1 A:ASN77 3.9 18.0 1.0 CA A:HIS2 3.9 22.1 1.0 CD1 A:TYR274 3.9 22.9 1.0 CB A:HIS2 3.9 22.6 1.0 O A:HOH736 4.0 24.3 1.0 C A:MET1 4.0 25.4 0.5 HE1 A:TYR274 4.0 23.8 1.0 HA A:TYR274 4.1 24.1 1.0 C A:MET1 4.1 25.4 0.5 ND2 A:ASN77 4.2 22.3 1.0 HD2 A:HIS2 4.2 28.1 1.0 HD22 A:ASN272 4.3 31.5 1.0 HB2 A:ASN77 4.3 20.1 1.0 CE1 A:TYR274 4.4 19.8 1.0 HD22 A:ASN77 4.4 26.8 1.0 CA A:MET1 4.4 25.9 0.5 CA A:MET1 4.4 25.9 0.5 HA A:ASN77 4.5 19.0 1.0 HD21 A:ASN77 4.6 26.8 1.0 HB3 A:HIS2 4.6 27.1 1.0 O A:MET1 4.6 24.3 0.5 CA A:ASN77 4.6 15.8 1.0 CG A:HIS2 4.7 20.4 1.0 O A:GLU273 4.8 24.9 1.0 MG A:MG404 4.8 32.7 1.0 C A:GLY0 4.8 39.0 1.0 CD2 A:HIS2 4.8 23.4 1.0 O A:ASN77 4.8 17.9 1.0 O A:MET1 4.9 25.6 0.5 HB3 A:TYR274 4.9 24.1 1.0 CG A:TYR274 5.0 20.6 1.0 CA A:TYR274 5.0 20.1 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