Chlorine in PDB 6wy8: TCUR3481-TCUR3483 Steroid Acad

The structure of TCUR3481-TCUR3483 Steroid Acad, PDB code: 6wy8 was solved by M.S.Kimber, A.J.Stirling, S.Y.K.Seah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.52 / 2.10
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	76.62, 138.61, 147.03, 90, 90, 90
R / Rfree (%)	15 / 19.3

The binding sites of Chlorine atom in the TCUR3481-TCUR3483 Steroid Acad (pdb code 6wy8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the TCUR3481-TCUR3483 Steroid Acad, PDB code: 6wy8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the TCUR3481-TCUR3483 Steroid Acad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of TCUR3481-TCUR3483 Steroid Acad within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:51.0 occ:1.00 HO2' B:FAD401 2.4 40.2 1.0 O2' B:FAD401 3.3 33.5 1.0 H2' B:FAD401 3.5 38.1 1.0 N B:GLY364 3.6 32.1 1.0 O B:HOH536 3.6 28.1 1.0 N10 B:FAD401 3.7 33.5 1.0 C2' B:FAD401 3.8 31.8 1.0 C9A B:FAD401 3.9 39.6 1.0 C10 B:FAD401 4.1 30.3 1.0 O B:HOH721 4.1 42.2 1.0 H9 B:FAD401 4.2 53.4 1.0 C1' B:FAD401 4.3 34.6 1.0 C9 B:FAD401 4.3 44.5 1.0 CA B:GLY364 4.3 31.1 1.0 C5X B:FAD401 4.3 40.1 1.0 CA B:GLY363 4.5 32.5 1.0 C B:GLY363 4.5 33.7 1.0 C4X B:FAD401 4.5 35.0 1.0 H1'2 B:FAD401 4.6 41.6 1.0 N1 B:FAD401 4.6 26.6 1.0 N5 B:FAD401 4.6 36.4 1.0 HO4' B:FAD401 4.7 39.9 1.0 N B:GLY365 4.9 31.8 1.0

Chlorine binding site 2 out of 4 in the TCUR3481-TCUR3483 Steroid Acad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of TCUR3481-TCUR3483 Steroid Acad within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:29.1 occ:0.79 OG1 C:THR150 3.1 41.8 1.0 N C:PHE126 3.1 26.6 1.0 O C:THR150 3.2 26.7 1.0 C C:THR150 3.5 29.2 1.0 CD2 C:PHE126 3.5 28.8 1.0 CA C:GLU125 3.5 23.7 1.0 CB C:GLU125 3.7 26.2 1.0 CB C:THR150 3.8 37.6 1.0 C C:GLU125 3.8 27.3 1.0 N C:ALA152 3.9 20.0 1.0 C C:LYS151 3.9 21.0 1.0 N C:LYS151 3.9 23.3 1.0 CB C:PHE126 4.0 27.5 1.0 CA C:LYS151 4.0 19.4 1.0 CG C:PHE126 4.0 29.6 1.0 CA C:PHE126 4.1 29.1 1.0 CB C:ALA152 4.2 22.5 1.0 CG C:GLU125 4.2 31.4 1.0 CA C:THR150 4.3 31.1 1.0 CE2 C:PHE126 4.4 28.7 1.0 CA C:ALA152 4.4 21.2 1.0 O C:LYS151 4.4 23.2 1.0 O C:GLU124 4.8 23.9 1.0 N C:GLU125 4.9 24.2 1.0 O C:PHE126 4.9 28.3 1.0 O C:HOH691 5.0 50.1 1.0

Chlorine binding site 3 out of 4 in the TCUR3481-TCUR3483 Steroid Acad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of TCUR3481-TCUR3483 Steroid Acad within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:76.1 occ:1.00 O C:ARG80 3.7 19.9 1.0 CG C:ARG80 4.0 33.3 1.0 OH C:TYR333 4.3 17.6 1.0 CD C:ARG80 4.5 42.7 1.0 C C:ARG80 4.7 20.6 1.0 CD2 C:HIS81 4.8 27.8 1.0 NE2 C:HIS81 4.8 29.3 1.0 CA C:GLY237 4.9 16.9 1.0 CG1 C:ILE241 5.0 20.2 1.0

Chlorine binding site 4 out of 4 in the TCUR3481-TCUR3483 Steroid Acad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of TCUR3481-TCUR3483 Steroid Acad within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:53.0 occ:1.00 HO2' D:FAD401 2.5 30.9 1.0 O2' D:FAD401 3.4 25.7 1.0 N D:GLY364 3.4 30.1 1.0 H2' D:FAD401 3.9 33.9 1.0 O D:HOH537 3.9 24.2 1.0 C2' D:FAD401 4.1 28.2 1.0 CA D:GLY364 4.2 31.4 1.0 C9A D:FAD401 4.4 47.0 1.0 C10 D:FAD401 4.4 32.5 1.0 N10 D:FAD401 4.4 35.3 1.0 C5X D:FAD401 4.4 45.6 1.0 C D:GLY363 4.4 32.7 1.0 C4X D:FAD401 4.4 39.8 1.0 CA D:GLY363 4.5 29.1 1.0 N5 D:FAD401 4.5 42.2 1.0 O D:HOH755 4.9 45.4 1.0 N D:GLY365 4.9 28.7 1.0 C1' D:FAD401 4.9 27.3 1.0 N1 D:FAD401 5.0 30.3 1.0 C9 D:FAD401 5.0 49.4 1.0

A.J.Stirling, S.E.Gilbert, M.Conner, E.Mallette, M.S.Kimber, S.Y.K.Seah. A Key Glycine in Bacterial Steroid-Degrading Acyl-Coa Dehydrogenases Allows Flavin-Ring Repositioning and Modulates Substrate Side Chain Specificity. Biochemistry V. 59 4081 2020.
ISSN: ISSN 0006-2960
PubMed: 33040522
DOI: 10.1021/ACS.BIOCHEM.0C00568