Chlorine in PDB 6wy9: TCUR3481-TCUR3483 Steroid Acad G363A Variant

The structure of TCUR3481-TCUR3483 Steroid Acad G363A Variant, PDB code: 6wy9 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)	49.02 / 2.00
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.500, 123.200, 139.210, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 20.2

The binding sites of Chlorine atom in the TCUR3481-TCUR3483 Steroid Acad G363A Variant (pdb code 6wy9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the TCUR3481-TCUR3483 Steroid Acad G363A Variant, PDB code: 6wy9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the TCUR3481-TCUR3483 Steroid Acad G363A Variant


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 G363A Variant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:61.0 occ:1.00 OG1 A:THR91 3.0 65.5 1.0 O A:HOH541 3.3 55.2 1.0 N A:THR91 3.3 65.1 1.0 CA A:PRO88 3.3 62.1 1.0 C A:PRO88 3.5 62.1 1.0 CB A:PRO88 3.5 63.3 1.0 O A:HOH550 3.5 55.3 1.0 CB A:THR91 3.5 64.7 1.0 O A:PRO88 3.8 60.7 1.0 N A:VAL90 3.9 63.5 1.0 CB A:VAL90 4.0 65.6 1.0 CG1 A:VAL37 4.0 80.4 0.8 CZ A:PHE42 4.0 68.3 1.0 CA A:THR91 4.0 65.7 1.0 CG1 A:VAL121 4.1 57.6 1.0 N A:PHE89 4.1 61.7 1.0 O A:PHE122 4.2 49.6 1.0 C A:VAL90 4.2 66.7 1.0 CA A:VAL90 4.2 65.8 1.0 CE2 A:PHE42 4.6 70.0 1.0 C A:PHE89 4.6 64.4 1.0 N A:PRO88 4.7 60.4 1.0 CG1 A:VAL90 4.8 67.2 1.0 CG2 A:THR91 5.0 65.7 1.0 O A:PHE87 5.0 59.1 1.0 CG2 A:VAL90 5.0 67.5 1.0 CA A:PHE89 5.0 62.2 0.5

Chlorine binding site 2 out of 2 in the TCUR3481-TCUR3483 Steroid Acad G363A Variant


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 G363A Variant within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:0.0 occ:1.00 OG A:SER341 4.0 50.8 1.0 O B:ARG189 4.2 47.2 1.0 SD B:MET197 4.7 54.4 1.0 CD A:PRO342 4.7 48.0 1.0 C B:ARG189 4.8 46.5 1.0 N B:GLU191 4.9 42.9 1.0 CE B:MET197 4.9 54.4 1.0 CB A:SER341 5.0 48.9 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