Chlorine in PDB 9fmk: Psim N247A in Complex with Sinefungin and Baeocystin

The structure of Psim N247A in Complex with Sinefungin and Baeocystin, PDB code: 9fmk was solved by J.Hudspeth, B.Rupp, S.Werten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.26 / 1.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.738, 78.406, 83.855, 90, 90, 90
R / Rfree (%)	14 / 16.1

The binding sites of Chlorine atom in the Psim N247A in Complex with Sinefungin and Baeocystin (pdb code 9fmk). 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 N247A in Complex with Sinefungin and Baeocystin, PDB code: 9fmk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Psim N247A in Complex with Sinefungin 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 N247A in Complex with Sinefungin and Baeocystin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:26.4 occ:1.00 H A:ASP12 2.4 20.2 0.7 H A:ASP12 2.4 20.2 0.3 HH12 A:ARG55 2.4 19.9 1.0 HH22 A:ARG55 2.6 17.8 1.0 HG23 A:ILE11 2.7 22.2 0.3 HA A:ILE11 3.0 21.4 0.3 O A:HOH717 3.0 43.5 1.0 O A:HOH840 3.1 41.0 1.0 HA A:ILE11 3.1 20.6 0.7 HG23 A:ILE11 3.2 21.9 0.7 N A:ASP12 3.2 16.8 1.0 HB3 A:ASP12 3.2 22.5 1.0 NH1 A:ARG55 3.2 16.6 1.0 NH2 A:ARG55 3.4 14.8 1.0 HD13 A:ILE11 3.5 26.5 0.7 CG2 A:ILE11 3.6 18.5 0.3 HG12 A:ILE11 3.7 21.5 0.3 CA A:ILE11 3.8 17.9 0.3 CZ A:ARG55 3.8 14.5 1.0 HH11 A:ARG55 3.9 19.9 1.0 CA A:ILE11 3.9 17.1 0.7 CB A:ASP12 4.0 18.7 1.0 C A:ILE11 4.0 17.4 0.3 C A:ILE11 4.1 16.1 0.7 CA A:ASP12 4.1 16.9 1.0 HG21 A:ILE11 4.1 22.2 0.3 CB A:ILE11 4.1 18.3 0.3 HH21 A:ARG55 4.1 17.8 1.0 CG2 A:ILE11 4.1 18.2 0.7 O A:ASP12 4.1 16.3 1.0 HG22 A:ILE11 4.1 22.2 0.3 HB2 A:ASP12 4.1 22.5 1.0 HD12 A:ILE11 4.2 26.5 0.7 HB2 A:LEU16 4.2 15.7 1.0 CD1 A:ILE11 4.3 22.1 0.7 O A:HOH533 4.3 32.4 1.0 CG1 A:ILE11 4.4 17.9 0.3 C A:ASP12 4.5 15.6 1.0 HG22 A:ILE11 4.5 21.9 0.7 HB3 A:ALA15 4.6 21.5 1.0 CB A:ILE11 4.6 18.5 0.7 HG21 A:ILE11 4.7 21.9 0.7 HG13 A:ILE11 4.7 21.5 0.3 O A:HOH904 4.7 45.2 1.0 O A:PRO10 4.7 19.3 1.0 HA A:ASP12 5.0 20.3 1.0 N A:ILE11 5.0 18.1 0.3

Chlorine binding site 2 out of 2 in the Psim N247A in Complex with Sinefungin 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 N247A in Complex with Sinefungin and Baeocystin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:25.4 occ:1.00 H A:ILE155 2.2 13.0 1.0 HE A:ARG141 2.4 18.6 1.0 O A:HOH642 2.8 27.6 1.0 N A:ILE155 3.0 10.8 1.0 HA A:SER154 3.0 13.8 1.0 NE A:ARG141 3.2 15.5 1.0 HD3 A:ARG141 3.3 19.2 1.0 HB A:ILE155 3.3 13.2 1.0 HG2 A:ARG141 3.3 16.2 1.0 HB2 A:SER154 3.4 17.5 1.0 O A:ILE155 3.4 14.2 1.0 CD A:ARG141 3.6 16.0 1.0 HG12 A:ILE155 3.6 12.5 1.0 O A:HOH515 3.7 31.6 1.0 CA A:SER154 3.7 11.4 1.0 CA A:ILE155 3.8 10.9 1.0 C A:SER154 3.9 10.3 1.0 HH21 A:ARG141 3.9 20.8 1.0 CB A:ILE155 3.9 10.9 1.0 CB A:SER154 3.9 14.6 1.0 CG A:ARG141 4.0 13.5 1.0 O A:HOH976 4.0 41.1 1.0 O A:HOH690 4.0 27.6 1.0 C A:ILE155 4.1 11.5 1.0 HB3 A:SER154 4.2 17.5 1.0 O A:HOH783 4.2 18.4 1.0 CZ A:ARG141 4.2 15.1 1.0 CG1 A:ILE155 4.3 10.4 1.0 O A:HOH903 4.3 38.5 1.0 NH2 A:ARG141 4.4 17.3 1.0 HD2 A:ARG141 4.5 19.2 1.0 HG3 A:ARG141 4.5 16.2 1.0 HG13 A:ILE155 4.7 12.5 1.0 O A:HOH986 4.7 23.0 1.0 HA A:ILE155 4.7 13.1 1.0 O A:LEU153 4.8 12.4 1.0 HA A:ARG141 4.9 12.0 1.0 HB3 A:ARG141 4.9 14.7 1.0

J.Hudspeth, K.Rogge, T.Wagner, M.Mull, D.Hoffmeister, B.Rupp, S.Werten. The Second Methylation in Psilocybin Biosynthesis Is Enabled By A Hydrogen Bonding Network Extending Into the Secondary Sphere of the Methyltransferase Active Site Chembiochem 2024.
ISSN: ESSN 1439-7633
DOI: 10.1002/CBIC.202400497