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

Enzymatic activity of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone

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

Protein crystallography data

The structure of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone, PDB code: 3uzx 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) 39.57 / 1.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.030, 109.712, 129.337, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone (pdb code 3uzx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone, PDB code: 3uzx:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3uzx

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Chlorine binding site 1 out of 4 in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone


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 Epiandrosterone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:17.3
occ:1.00
 O A:HOH1072 3.0 19.2 1.0
O A:HOH1102 3.1 20.6 1.0
N A:TRP89 3.3 15.1 1.0
O A:HOH1050 3.4 11.8 1.0
NH2 A:ARG104 3.5 16.5 1.0
CG2 A:THR101 3.6 13.7 1.0
CB A:TRP89 3.7 17.9 1.0
O A:LYS87 3.7 12.1 1.0
CA A:TRP89 4.1 15.7 1.0
O A:HOH1052 4.1 14.4 1.0
CA A:LEU88 4.2 12.2 1.0
C A:LEU88 4.2 15.4 1.0
OD1 A:ASN92 4.2 27.6 1.0
CG2 A:ILE57 4.3 20.0 1.0
CG A:ASN92 4.3 21.7 1.0
CB A:TYR56 4.3 12.7 1.0
ND2 A:ASN92 4.5 23.2 1.0
C A:LYS87 4.7 10.8 1.0
CD2 A:TYR56 4.7 14.8 1.0
CB A:ASN92 4.8 19.0 1.0
CZ A:ARG104 4.8 14.1 1.0
OH A:TYR117 4.8 13.2 1.0
N A:LEU88 4.9 12.1 1.0
CG A:TYR56 4.9 12.2 1.0

Chlorine binding site 2 out of 4 in 3uzx

Go back to Chlorine Binding Sites List in 3uzx
Chlorine binding site 2 out of 4 in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone


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 Epiandrosterone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:12.6
occ:1.00
 O B:HOH1051 3.1 14.2 1.0
O B:HOH1179 3.2 22.6 1.0
N B:TRP89 3.2 10.9 1.0
ND2 B:ASN92 3.3 22.7 1.0
O B:HOH1054 3.3 11.4 1.0
NH2 B:ARG104 3.4 12.9 1.0
CG2 B:THR101 3.5 12.0 1.0
CB B:TRP89 3.6 13.2 1.0
O B:LYS87 3.7 11.1 1.0
CA B:TRP89 4.0 9.4 1.0
O B:HOH1044 4.1 12.5 1.0
C B:LEU88 4.2 11.1 1.0
CA B:LEU88 4.2 8.9 1.0
CG2 B:ILE57 4.4 11.8 1.0
CG B:ASN92 4.4 17.6 1.0
CB B:TYR56 4.5 11.2 1.0
C B:LYS87 4.7 12.0 1.0
CZ B:ARG104 4.7 13.2 1.0
OH B:TYR117 4.7 12.5 1.0
CB B:ASN92 4.8 14.5 1.0
CD2 B:TYR56 4.9 14.0 1.0
N B:LEU88 4.9 9.1 1.0
CG B:TRP89 4.9 12.7 1.0
C B:TRP89 5.0 11.2 1.0
CB B:THR101 5.0 12.2 1.0

Chlorine binding site 3 out of 4 in 3uzx

Go back to Chlorine Binding Sites List in 3uzx
Chlorine binding site 3 out of 4 in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:19.1
occ:1.00
 OG1 B:THR292 3.0 13.1 1.0
O B:HOH1128 3.3 22.6 1.0
CB B:GLU294 3.8 16.5 1.0
CB B:THR292 3.9 13.8 1.0
OE1 B:GLU294 3.9 17.9 1.0
CG2 B:THR292 3.9 13.3 1.0
CG B:GLU295 4.3 11.6 1.0
CD B:GLU294 4.4 20.5 1.0
OE2 B:GLU295 4.4 13.0 1.0
CD B:GLU295 4.4 13.2 1.0
NH1 B:ARG250 4.5 14.7 1.0
CG B:GLU294 4.5 17.5 1.0
N B:GLU295 4.6 12.3 1.0
CA B:GLU294 4.9 15.0 1.0
OE1 B:GLU295 5.0 12.3 1.0

Chlorine binding site 4 out of 4 in 3uzx

Go back to Chlorine Binding Sites List in 3uzx
Chlorine binding site 4 out of 4 in the Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of 5BETA-Reductase (AKR1D1) E120H Mutant in Complex with Nadp+ and Epiandrosterone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:26.6
occ:1.00
 O B:HOH1145 3.0 25.1 1.0
O B:HOH1200 3.1 22.6 1.0
ND2 B:ASN227 3.3 23.3 1.0
O B:HOH1099 3.4 19.8 1.0
OG B:SER225 3.5 17.3 1.0
NE1 B:TRP230 3.6 21.1 1.0
CB B:ASN227 3.7 15.8 1.0
CE2 B:TYR26 3.9 17.9 1.0
CB B:GLU28 4.0 21.5 1.0
CG B:ASN227 4.0 21.9 1.0
O B:HOH1197 4.1 22.6 1.0
CE2 B:TRP230 4.4 22.1 1.0
N B:GLU28 4.4 16.5 1.0
CZ2 B:TRP230 4.5 19.0 1.0
CD1 B:TRP230 4.6 19.8 1.0
CA B:GLU28 4.6 17.4 1.0
CG B:GLU28 4.7 26.9 1.0
CD2 B:TYR26 4.7 15.6 1.0
CB B:SER225 4.7 15.0 1.0
CD B:GLU28 4.7 33.0 1.0
OH B:TYR26 4.8 17.7 1.0
CZ B:TYR26 4.8 18.6 1.0
OE2 B:GLU28 5.0 41.7 1.0

Reference:

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
Page generated: Fri Jul 11 11:32:37 2025

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