Chlorine in PDB 3uzy: Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone

All present enzymatic activity of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone:
1.3.1.3;

The structure of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone, PDB code: 3uzy was solved by M.Chen, D.W.Christianson, T.M.Penning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.97 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.015, 110.224, 129.497, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 21.8

The binding sites of Chlorine atom in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone (pdb code 3uzy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone, PDB code: 3uzy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:21.6 occ:1.00 O A:HOH1068 2.9 19.9 1.0 O A:HOH1010 3.0 14.0 1.0 N A:TRP89 3.3 11.4 1.0 O A:HOH1016 3.3 13.4 1.0 NH2 A:ARG104 3.5 16.7 1.0 CG2 A:THR101 3.5 12.1 1.0 CB A:TRP89 3.6 15.9 1.0 O A:LYS87 3.7 11.2 1.0 CA A:TRP89 4.0 13.7 1.0 O A:HOH1069 4.1 20.4 1.0 O A:HOH1011 4.1 13.8 1.0 OD1 A:ASN92 4.1 29.1 1.0 C A:LEU88 4.2 12.9 1.0 CG A:ASN92 4.2 19.3 1.0 CA A:LEU88 4.2 10.4 1.0 CG2 A:ILE57 4.3 17.7 1.0 CB A:TYR56 4.4 10.9 1.0 ND2 A:ASN92 4.5 26.1 1.0 C A:LYS87 4.7 11.1 1.0 CB A:ASN92 4.7 16.8 1.0 CD2 A:TYR56 4.7 12.5 1.0 CZ A:ARG104 4.8 17.0 1.0 OH A:TYR117 4.8 13.1 1.0 N A:LEU88 5.0 11.4 1.0 CG A:TRP89 5.0 25.9 1.0 CB A:THR101 5.0 15.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and 5BETA-Dihydrotestosterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:17.1 occ:1.00 O B:HOH1009 3.0 11.2 1.0 O B:HOH1232 3.2 28.1 1.0 N B:TRP89 3.3 7.2 1.0 O B:HOH1018 3.3 13.5 1.0 ND2 B:ASN92 3.3 19.7 1.0 NH2 B:ARG104 3.4 15.5 1.0 CG2 B:THR101 3.5 12.8 1.0 CB B:TRP89 3.6 7.7 1.0 O B:LYS87 3.6 10.9 1.0 CA B:TRP89 4.0 6.9 1.0 O B:HOH1005 4.1 11.8 1.0 CA B:LEU88 4.2 11.0 1.0 C B:LEU88 4.2 8.4 1.0 O B:HOH1070 4.3 12.4 1.0 CG2 B:ILE57 4.4 12.2 1.0 CB B:TYR56 4.5 6.9 1.0 CG B:ASN92 4.5 15.7 1.0 C B:LYS87 4.6 7.3 1.0 CZ B:ARG104 4.7 14.7 1.0 OH B:TYR117 4.8 14.3 1.0 CB B:ASN92 4.8 9.9 1.0 CD2 B:TYR56 4.9 11.1 1.0 N B:LEU88 4.9 6.1 1.0 CG B:TRP89 5.0 10.7 1.0

M.Chen, J.E.Drury, D.W.Christianson, T.M.Penning. Conversion of Human Steroid 5BETA-Reductase (AKR1D1) Into 3β-Hydroxysteroid Dehydrogenase By Single Point Mutation E120H: Example of Perfect Enzyme Engineering. J.Biol.Chem. V. 287 16609 2012.
ISSN: ISSN 0021-9258
PubMed: 22437839
DOI: 10.1074/JBC.M111.338780