Atomistry » Chlorine » PDB 3gxg-3hcr » 3h6k
Atomistry »
  Chlorine »
    PDB 3gxg-3hcr »
      3h6k »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy