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Chlorine in PDB 1yb1: Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI

Enzymatic activity of Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI

All present enzymatic activity of Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI:
1.1.1.62;

Protein crystallography data

The structure of Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI, PDB code: 1yb1 was solved by P.Lukacik, G.Bunkoczi, K.Kavanagh, S.Ng, F.Von Delft, J.Bray, A.Edwards, C.Arrowsmith, M.Sundstrom, U.Oppermann, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.00 / 1.95
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 110.939, 110.939, 118.013, 90.00, 90.00, 90.00
R / Rfree (%) 16.2 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI (pdb code 1yb1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI, PDB code: 1yb1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1yb1

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Chlorine binding site 1 out of 6 in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI


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 Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:27.4
occ:1.00
 O A:HOH724 2.9 34.4 1.0
OG A:SER256 2.9 37.4 1.0
N A:SER256 3.1 30.7 1.0
N A:PHE215 3.3 26.9 1.0
CB A:SER256 3.5 31.7 1.0
N A:ASN214 3.5 26.9 1.0
CB A:ASN214 3.7 31.4 1.0
CG2 A:THR226 3.7 28.8 1.0
O A:HOH791 3.8 35.9 1.0
CD2 A:PHE215 3.9 28.3 1.0
CA A:SER256 3.9 32.3 1.0
CA A:ASN214 3.9 28.1 1.0
CB A:PHE215 3.9 30.1 1.0
C A:ASN214 4.0 27.9 1.0
CA A:PRO255 4.1 29.0 1.0
C A:PRO255 4.1 31.1 1.0
CA A:PHE215 4.1 29.3 1.0
O A:ILE254 4.2 27.9 1.0
C A:PRO213 4.3 27.4 1.0
CB A:PRO213 4.3 33.3 1.0
CG A:PHE215 4.3 30.6 1.0
CA A:PRO213 4.6 27.2 1.0
ND2 A:ASN223 4.7 28.3 1.0
O A:SER256 4.7 28.1 1.0
C A:SER256 4.8 31.8 1.0
CB A:THR226 4.8 25.7 1.0
CG A:ASN214 4.8 38.1 1.0
CE2 A:PHE215 4.9 29.2 1.0
CA A:THR226 4.9 26.9 1.0
OD1 A:ASN214 5.0 46.2 1.0
CB A:PRO255 5.0 28.8 1.0

Chlorine binding site 2 out of 6 in 1yb1

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Chlorine binding site 2 out of 6 in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI


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 Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:37.8
occ:1.00
 O A:HOH780 3.0 37.2 1.0
O A:HOH812 3.2 43.4 1.0
CL A:CL405 3.2 50.4 1.0
N A:ILE63 3.3 32.5 1.0
OD2 A:ASP62 3.6 29.1 1.0
CA A:ASP62 3.7 28.4 1.0
CA A:GLY38 3.7 27.8 1.0
CG A:ASP62 3.7 34.2 1.0
CG2 A:ILE63 3.9 36.1 1.0
C A:ASP62 3.9 29.4 1.0
N A:GLY38 4.0 28.2 1.0
CB A:ILE63 4.0 34.3 1.0
OD1 A:ASP62 4.1 39.3 1.0
CB A:ALA116 4.1 29.5 1.0
CA A:ILE63 4.3 34.1 1.0
CB A:ASP62 4.3 28.6 1.0
O A:HOH792 4.4 46.7 1.0
O A:VAL87 4.5 31.2 1.0
N A:ASP62 4.8 27.6 1.0
O A:TRP61 4.8 24.4 1.0
CA A:ALA116 4.8 27.0 1.0
CE1 A:HIS41 4.9 54.8 1.0
C A:GLY38 4.9 27.4 1.0

Chlorine binding site 3 out of 6 in 1yb1

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Chlorine binding site 3 out of 6 in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI


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 Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:50.4
occ:1.00
 O A:HOH792 2.7 46.7 1.0
CL A:CL402 3.2 37.8 1.0
N A:CYS89 3.3 32.2 1.0
CB A:CYS89 3.8 34.0 1.0
CA A:CYS89 4.0 32.4 1.0
OD1 A:ASP88 4.1 31.6 1.0
CB A:ILE63 4.1 34.3 1.0
C A:ASP88 4.2 32.2 1.0
CA A:ASP88 4.3 32.0 1.0
N A:SER90 4.3 32.6 1.0
O A:HOH780 4.3 37.2 1.0
O A:VAL87 4.4 31.2 1.0
CG1 A:VAL138 4.4 28.7 1.0
CG2 A:ILE63 4.4 36.1 1.0
C A:CYS89 4.4 32.4 1.0
CD1 A:ILE63 4.5 40.2 1.0
CB A:ALA116 4.5 29.5 1.0
CG2 A:VAL138 4.6 27.4 1.0
SG A:CYS89 4.7 35.7 1.0
O A:HOH812 4.8 43.4 1.0
O A:GLY117 4.8 33.2 1.0
CG1 A:ILE63 4.9 39.9 1.0
O A:HOH777 4.9 49.0 1.0
CG A:ASP88 4.9 37.1 1.0
N A:ILE63 5.0 32.5 1.0

Chlorine binding site 4 out of 6 in 1yb1

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Chlorine binding site 4 out of 6 in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI


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 Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:29.1
occ:1.00
 O B:HOH665 2.9 42.6 1.0
OG B:SER256 3.0 40.2 1.0
N B:SER256 3.2 32.1 1.0
N B:PHE215 3.2 27.4 1.0
N B:ASN214 3.5 28.7 1.0
CB B:SER256 3.6 34.0 1.0
CB B:ASN214 3.6 33.9 1.0
CG2 B:THR226 3.8 31.3 1.0
CA B:ASN214 3.8 29.4 1.0
CD2 B:PHE215 3.9 26.7 1.0
CB B:PHE215 3.9 29.9 1.0
C B:ASN214 3.9 28.0 1.0
CA B:SER256 4.0 34.1 1.0
O B:HOH653 4.0 36.8 1.0
CA B:PHE215 4.1 30.9 1.0
C B:PRO255 4.1 32.6 1.0
CA B:PRO255 4.1 29.3 1.0
C B:PRO213 4.2 27.5 1.0
O B:ILE254 4.2 28.2 1.0
CB B:PRO213 4.3 31.2 1.0
CG B:PHE215 4.3 30.2 1.0
CA B:PRO213 4.5 29.0 1.0
CG B:ASN214 4.7 38.7 1.0
ND2 B:ASN223 4.7 29.2 1.0
OD1 B:ASN214 4.8 48.4 1.0
O B:SER256 4.8 32.9 1.0
C B:SER256 4.8 34.0 1.0
CB B:THR226 4.8 27.1 1.0
CE2 B:PHE215 4.9 27.1 1.0
CA B:THR226 5.0 26.0 1.0

Chlorine binding site 5 out of 6 in 1yb1

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Chlorine binding site 5 out of 6 in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:61.2
occ:1.00
 O B:HOH748 3.5 50.7 1.0
CD1 B:ILE43 3.6 37.3 0.3
N B:ILE43 3.7 30.8 1.0
CG1 B:ILE43 3.8 31.1 0.7
O B:HOH646 3.8 33.2 1.0
CB B:ILE43 4.2 31.1 0.3
CA B:GLY42 4.2 31.7 1.0
CG1 B:ILE43 4.3 33.0 0.3
C B:GLY42 4.5 29.5 1.0
CB B:ILE43 4.6 33.3 0.7
CA B:ILE43 4.6 29.4 0.3
CG2 B:ILE43 4.6 32.6 0.7
CD1 B:ILE43 4.7 33.8 0.7
CA B:ILE43 4.7 30.6 0.3
ND1 B:HIS41 4.7 48.4 1.0
CB B:ALA168 4.7 50.3 1.0
CE1 B:HIS41 4.8 50.9 1.0
CA B:ALA168 4.9 50.4 1.0

Chlorine binding site 6 out of 6 in 1yb1

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Chlorine binding site 6 out of 6 in the Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:57.3
occ:1.00
 O A:HOH793 3.0 30.0 1.0
N B:GLN128 3.3 23.9 1.0
O B:HOH644 3.5 38.9 1.0
CG B:GLN128 3.8 26.2 1.0
CB B:GLN128 3.9 25.2 1.0
CA B:THR127 3.9 25.2 1.0
CB B:THR127 4.1 25.1 1.0
C B:THR127 4.1 24.9 1.0
CA B:GLN128 4.2 23.9 1.0
CD B:GLN128 4.3 31.3 1.0
O B:HOH698 4.3 43.0 1.0
NZ A:LYS148 4.3 37.4 1.0
CG2 B:THR127 4.5 31.7 1.0
NE2 B:GLN128 4.7 30.2 1.0
N B:ASP129 4.8 22.6 1.0
OE1 B:GLN128 4.8 32.3 1.0
O1 A:SO4703 4.8 51.6 1.0
O B:HOH697 5.0 50.1 1.0

Reference:

P.Lukacik, G.Bunkoczi, K.Kavanagh, S.Ng, F.Von Delft, J.Bray, A.Edwards, C.Arrowsmith, M.Sundstrom, U.Oppermann. Crystal Structure of Human 17-Beta-Hydroxysteroid Dehydrogenase Type XI. To Be Published.
Page generated: Sat Jul 20 04:09:45 2024

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