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Chlorine in PDB 3h6k: Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor

Enzymatic activity of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor

All present enzymatic activity of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor, PDB code: 3h6k was solved by J.Bard, K.Svenson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.47 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.198, 152.007, 74.543, 90.00, 92.41, 90.00
R / Rfree (%) 19 / 27.5

Other elements in 3h6k:

The structure of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor also contains other interesting chemical elements:

Fluorine (F) 16 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor (pdb code 3h6k). 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 Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor, PDB code: 3h6k:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3h6k

Go back to Chlorine Binding Sites List in 3h6k
Chlorine binding site 1 out of 4 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor


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 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl293

b:51.1
occ:1.00
 CL1 A:33T293 0.0 51.1 1.0
C11 A:33T293 1.7 44.4 1.0
C10 A:33T293 2.7 79.5 1.0
C6 A:33T293 2.8 40.5 1.0
O1 A:33T293 3.1 40.1 1.0
N2 A:33T293 3.3 36.7 1.0
S1 A:33T293 3.3 50.2 1.0
CD1 A:TYR177 3.3 48.8 1.0
C5 A:33T293 3.5 47.2 1.0
CG A:TYR177 3.8 28.4 1.0
CB A:ALA172 3.8 26.0 1.0
CE1 A:TYR177 3.9 33.2 1.0
C9 A:33T293 4.0 0.5 1.0
CB A:TYR177 4.0 25.8 1.0
C7 A:33T293 4.0 55.5 1.0
CG2 A:VAL180 4.2 24.1 1.0
C1 A:33T293 4.2 41.7 1.0
CG1 A:VAL180 4.3 38.2 1.0
C2 A:33T293 4.3 58.8 1.0
CE2 B:TYR280 4.5 36.0 0.6
C8 A:33T293 4.5 35.0 1.0
N A:ALA172 4.6 35.4 1.0
CA A:ALA172 4.6 29.8 1.0
O2 A:33T293 4.7 55.0 1.0
CD2 A:TYR177 4.7 33.5 1.0
CB A:VAL180 4.8 42.8 1.0
OH B:TYR280 4.8 41.5 0.6
CZ A:TYR177 4.8 48.6 1.0
C4 A:33T293 5.0 59.8 1.0

Chlorine binding site 2 out of 4 in 3h6k

Go back to Chlorine Binding Sites List in 3h6k
Chlorine binding site 2 out of 4 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor


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 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl293

b:47.8
occ:1.00
 CL1 B:33T293 0.0 47.8 1.0
C11 B:33T293 1.7 98.0 1.0
C10 B:33T293 2.7 62.0 1.0
C6 B:33T293 2.8 92.7 1.0
N2 B:33T293 3.0 39.5 1.0
S1 B:33T293 3.3 55.8 1.0
O1 B:33T293 3.4 62.7 1.0
C5 B:33T293 3.4 56.8 1.0
CD2 B:TYR177 3.6 43.5 1.0
C1 B:33T293 3.8 38.2 1.0
CG B:TYR177 3.9 64.7 1.0
C2 B:33T293 3.9 54.9 1.0
CB B:ALA172 4.0 44.5 1.0
C9 B:33T293 4.0 0.6 1.0
C7 B:33T293 4.1 0.4 1.0
CB B:TYR177 4.1 57.5 1.0
CE2 B:TYR177 4.1 91.5 1.0
CG2 B:VAL180 4.4 35.4 1.0
CD1 B:TYR177 4.5 67.3 1.0
C8 B:33T293 4.6 95.7 1.0
CA B:ALA172 4.7 29.8 1.0
N B:ALA172 4.7 40.4 1.0
O2 B:33T293 4.7 0.4 1.0
CZ B:TYR177 4.8 38.5 1.0
CG1 B:VAL180 4.9 28.9 1.0
C4 B:33T293 4.9 32.8 1.0
CE1 B:TYR177 5.0 58.8 1.0

Chlorine binding site 3 out of 4 in 3h6k

Go back to Chlorine Binding Sites List in 3h6k
Chlorine binding site 3 out of 4 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor


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 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl293

b:60.0
occ:1.00
 CL1 C:33T293 0.0 60.0 1.0
C11 C:33T293 1.7 63.3 1.0
C10 C:33T293 2.7 0.1 1.0
C6 C:33T293 2.8 63.0 1.0
N2 C:33T293 3.2 31.5 1.0
C5 C:33T293 3.3 39.4 1.0
O1 C:33T293 3.3 38.0 1.0
S1 C:33T293 3.4 48.2 1.0
CD1 C:TYR177 3.4 59.0 1.0
CG C:TYR177 3.9 63.5 1.0
CE1 C:TYR177 3.9 40.8 1.0
CB C:ALA172 4.0 22.2 1.0
C9 C:33T293 4.0 33.8 1.0
C7 C:33T293 4.1 98.7 1.0
CB C:TYR177 4.1 48.6 1.0
C1 C:33T293 4.2 60.7 1.0
C2 C:33T293 4.2 79.2 1.0
CG2 C:VAL180 4.4 19.9 1.0
O C:HOH347 4.5 54.7 1.0
CG1 C:VAL180 4.6 49.8 1.0
C8 C:33T293 4.6 0.7 1.0
O2 C:33T293 4.7 63.4 1.0
CD2 C:TYR177 4.7 50.3 1.0
CZ C:TYR177 4.8 70.5 1.0
C4 C:33T293 4.8 35.7 1.0
CA C:ALA172 4.9 66.5 1.0
N C:ALA172 5.0 25.1 1.0

Chlorine binding site 4 out of 4 in 3h6k

Go back to Chlorine Binding Sites List in 3h6k
Chlorine binding site 4 out of 4 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor


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 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Ortho-Chlro-Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl293

b:81.2
occ:1.00
 CL1 D:33T293 0.0 81.2 1.0
C11 D:33T293 1.7 56.4 1.0
C10 D:33T293 2.6 0.4 1.0
C6 D:33T293 2.8 84.3 1.0
CD2 D:TYR177 3.1 0.5 1.0
O1 D:33T293 3.2 69.3 1.0
S1 D:33T293 3.4 44.8 1.0
C5 D:33T293 3.5 35.3 1.0
N2 D:33T293 3.6 34.0 1.0
CG D:TYR177 3.7 0.1 1.0
CB D:ALA172 3.8 16.6 1.0
CB D:TYR177 3.8 26.4 1.0
CE2 D:TYR177 3.9 45.2 1.0
CG2 D:VAL180 3.9 29.8 1.0
C9 D:33T293 4.0 0.1 1.0
C1 D:33T293 4.0 53.3 1.0
C7 D:33T293 4.1 60.6 1.0
C2 D:33T293 4.4 43.6 1.0
C8 D:33T293 4.5 92.7 1.0
CA D:ALA172 4.5 34.8 1.0
CG1 D:VAL180 4.6 44.0 1.0
N D:ALA172 4.6 40.1 1.0
CD1 D:TYR177 4.8 0.4 1.0
O2 D:33T293 4.8 55.9 1.0
CB D:VAL180 4.9 42.8 1.0
CZ D:TYR177 4.9 73.5 1.0

Reference:

Z.K.Wan, E.Chenail, J.Xiang, H.Q.Li, M.Ipek, J.Bard, K.Svenson, T.S.Mansour, X.Xu, X.Tian, V.Suri, S.Hahm, Y.Xing, C.E.Johnson, X.Li, A.Qadri, D.Panza, M.Perreault, J.F.Tobin, E.Saiah. Efficacious 11BETA-Hydroxysteroid Dehydrogenase Type I Inhibitors in the Diet-Induced Obesity Mouse Model. J.Med.Chem. V. 52 5449 2009.
ISSN: ISSN 0022-2623
PubMed: 19673466
DOI: 10.1021/JM900639U
Page generated: Sat Jul 20 20:39:24 2024

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