Chlorine in PDB 9gfs: Psim in Complex with Sah

The structure of Psim in Complex with Sah, PDB code: 9gfs was solved by S.Werten, L.Leitner, B.Rupp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.36 / 1.92
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.827, 139.317, 140.404, 90, 90, 90
R / Rfree (%)	18 / 20.8

The binding sites of Chlorine atom in the Psim in Complex with Sah (pdb code 9gfs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Psim in Complex with Sah, PDB code: 9gfs:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Psim in Complex with Sah


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:65.9 occ:1.00 O B:GLU157 3.2 41.6 1.0 HA B:THR158 3.3 48.4 1.0 HD3 C:ARG280 3.4 51.6 1.0 HG11 B:VAL166 3.5 52.2 1.0 HD11 B:LEU156 3.7 48.9 1.0 O B:HOH539 3.8 53.1 1.0 HH11 C:ARG280 3.9 52.7 1.0 HG22 B:THR158 3.9 50.3 1.0 HB1 D:ALA31 4.0 50.6 1.0 OE2 C:GLU273 4.0 53.6 1.0 HG21 B:VAL166 4.1 51.0 1.0 NH1 C:ARG280 4.1 43.9 1.0 CD C:ARG280 4.1 42.9 1.0 HD22 C:LEU251 4.1 56.5 1.0 HB3 D:ALA31 4.1 50.6 1.0 HD2 C:ARG280 4.2 51.6 1.0 NE C:ARG280 4.2 44.1 1.0 CA B:THR158 4.3 40.2 1.0 CZ C:ARG280 4.3 43.7 1.0 HB2 D:ALA31 4.3 50.6 1.0 C B:GLU157 4.3 39.3 1.0 CB D:ALA31 4.4 42.1 1.0 OH C:TYR282 4.4 49.3 1.0 HD21 B:LEU156 4.4 51.1 1.0 HG B:LEU156 4.4 46.7 1.0 HH12 C:ARG280 4.5 52.7 1.0 CG1 B:VAL166 4.5 43.4 1.0 CD1 B:LEU156 4.5 40.7 1.0 HD21 C:LEU251 4.6 56.5 1.0 HD12 B:LEU156 4.6 48.9 1.0 HD13 C:LEU251 4.6 54.4 1.0 HE C:ARG280 4.7 53.0 1.0 HE1 C:TYR282 4.7 50.4 1.0 CG2 B:THR158 4.7 41.8 1.0 N B:THR158 4.8 40.9 1.0 CD C:GLU273 4.8 53.3 1.0 CD2 C:LEU251 4.8 47.0 1.0 OE1 C:GLU273 4.9 59.1 1.0 HH C:TYR282 4.9 59.2 1.0 HG12 B:VAL166 4.9 52.2 1.0 HG13 B:VAL166 4.9 52.2 1.0 CG2 B:VAL166 4.9 42.4 1.0 CG B:LEU156 4.9 38.8 1.0 CB B:THR158 5.0 39.0 1.0 HD11 C:LEU251 5.0 54.4 1.0 HB B:THR158 5.0 46.8 1.0

Chlorine binding site 2 out of 3 in the Psim in Complex with Sah


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 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:72.5 occ:1.00 HH12 C:ARG238 2.8 69.9 1.0 HE2 C:PHE288 3.2 55.5 1.0 HD2 C:PHE288 3.6 55.3 1.0 HG12 C:ILE266 3.6 57.6 1.0 NH1 C:ARG238 3.6 58.2 1.0 HD21 C:LEU235 3.7 66.2 1.0 HD23 C:LEU235 3.8 66.2 1.0 O C:LEU264 3.8 54.2 1.0 O C:GLU265 3.9 51.2 1.0 CE2 C:PHE288 3.9 46.2 1.0 HH22 C:ARG238 4.0 74.0 1.0 HH11 C:ARG238 4.0 69.9 1.0 CD2 C:LEU235 4.1 55.1 1.0 HA C:ILE266 4.1 58.8 1.0 CD2 C:PHE288 4.1 46.0 1.0 HG13 C:ILE266 4.1 57.6 1.0 HD22 C:LEU235 4.2 66.2 1.0 HB2 C:GLU265 4.3 67.6 1.0 CG1 C:ILE266 4.3 48.0 1.0 C C:GLU265 4.3 52.6 1.0 CZ C:ARG238 4.6 57.3 1.0 NH2 C:ARG238 4.6 61.6 1.0 N C:ILE266 4.7 49.0 1.0 CA C:ILE266 4.8 48.9 1.0 C C:LEU264 4.9 53.2 1.0

Chlorine binding site 3 out of 3 in the Psim in Complex with Sah


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Psim in Complex with Sah within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:69.8 occ:1.00 HG11 D:VAL166 3.5 41.4 1.0 O D:HOH530 3.5 39.7 1.0 O D:GLU157 3.6 38.0 1.0 HA D:THR158 3.8 45.0 1.0 HD11 D:LEU156 3.8 45.2 1.0 HG22 D:THR158 4.2 41.5 1.0 HD21 D:LEU156 4.2 41.9 1.0 HG21 D:VAL166 4.4 44.4 1.0 HG D:LEU156 4.4 43.0 1.0 CG1 D:VAL166 4.4 34.4 1.0 CD1 D:LEU156 4.6 37.6 1.0 CA D:THR158 4.7 37.4 1.0 HG13 D:VAL166 4.7 41.4 1.0 C D:GLU157 4.7 38.1 1.0 OE2 D:GLU170 4.7 38.7 1.0 HG12 D:VAL166 4.8 41.4 1.0 HD12 D:LEU156 4.8 45.2 1.0 CG D:LEU156 4.9 35.8 1.0 CD2 D:LEU156 5.0 34.9 1.0

L.Leitner, J.Hudspeth, S.Werten, B.Rupp. If You Cannot See It, Is It Still There? J.Appl.Crystallogr. V. 58 615 2025.
ISSN: ISSN 0021-8898
PubMed: 40170967
DOI: 10.1107/S160057672500130X