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Fluorine in PDB 3hfg: Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor

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

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

Protein crystallography data

The structure of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor, PDB code: 3hfg 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) 28.23 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.438, 152.670, 74.203, 90.00, 92.41, 90.00
R / Rfree (%) 23.1 / 28.5

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor (pdb code 3hfg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor, PDB code: 3hfg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 3hfg

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Fluorine binding site 1 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:61.1
occ:1.00
 F1 A:17R1 0.0 61.1 1.0
C20 A:17R1 1.4 59.5 1.0
F3 A:17R1 2.2 59.2 1.0
F2 A:17R1 2.2 53.9 1.0
C19 A:17R1 2.4 53.5 1.0
N1 A:17R1 2.8 50.1 1.0
C14 A:17R1 2.9 54.1 1.0
C3 A:17R1 3.2 52.3 1.0
C1 A:17R1 3.4 45.9 1.0
C18 A:17R1 3.5 56.2 1.0
CD1 A:LEU126 3.6 55.2 1.0
CG1 A:VAL227 3.6 60.1 1.0
CB A:ALA226 3.6 57.9 1.0
C2 A:17R1 3.9 49.1 1.0
C4 A:17R1 4.0 51.3 1.0
C15 A:17R1 4.2 51.2 1.0
C5 A:17R1 4.5 54.8 1.0
C17 A:17R1 4.6 61.0 1.0
C A:ALA226 4.7 66.0 1.0
O A:ALA223 4.7 59.5 1.0
CG A:LEU126 4.7 58.7 1.0
CA A:ALA226 4.8 61.5 1.0
N2 A:17R1 4.8 43.0 1.0
CB A:LEU126 4.9 60.6 1.0
N A:VAL227 4.9 65.9 1.0
C16 A:17R1 4.9 55.3 1.0
O A:ALA226 5.0 65.2 1.0

Fluorine binding site 2 out of 16 in 3hfg

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Fluorine binding site 2 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:53.9
occ:1.00
 F2 A:17R1 0.0 53.9 1.0
C20 A:17R1 1.4 59.5 1.0
F1 A:17R1 2.2 61.1 1.0
F3 A:17R1 2.2 59.2 1.0
C19 A:17R1 2.4 53.5 1.0
C18 A:17R1 2.8 56.2 1.0
CB A:ALA226 3.4 57.9 1.0
C A:SER125 3.6 60.2 1.0
O A:THR124 3.7 61.6 1.0
C14 A:17R1 3.7 54.1 1.0
N A:LEU126 3.7 58.4 1.0
CA A:SER125 3.8 58.3 1.0
CD1 A:LEU126 3.9 55.2 1.0
O A:SER125 4.0 59.1 1.0
C A:THR124 4.0 58.1 1.0
N1 A:17R1 4.1 50.1 1.0
N A:SER125 4.2 56.7 1.0
C17 A:17R1 4.2 61.0 1.0
CA A:LEU126 4.3 58.8 1.0
CB A:LEU126 4.4 60.6 1.0
CB A:THR124 4.6 53.4 1.0
CA A:ALA226 4.7 61.5 1.0
CG A:LEU126 4.8 58.7 1.0
CG2 A:THR124 4.8 51.0 1.0
C15 A:17R1 4.8 51.2 1.0
C4 A:17R1 5.0 51.3 1.0

Fluorine binding site 3 out of 16 in 3hfg

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Fluorine binding site 3 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:59.2
occ:1.00
 F3 A:17R1 0.0 59.2 1.0
C20 A:17R1 1.4 59.5 1.0
F1 A:17R1 2.2 61.1 1.0
F2 A:17R1 2.2 53.9 1.0
C19 A:17R1 2.4 53.5 1.0
N1 A:17R1 2.8 50.1 1.0
C14 A:17R1 2.9 54.1 1.0
C4 A:17R1 3.2 51.3 1.0
C18 A:17R1 3.5 56.2 1.0
CD1 A:LEU126 3.6 55.2 1.0
C5 A:17R1 3.7 54.8 1.0
CG1 A:VAL180 3.8 47.6 1.0
C3 A:17R1 3.9 52.3 1.0
C1 A:17R1 4.1 45.9 1.0
C15 A:17R1 4.3 51.2 1.0
C2 A:17R1 4.5 49.1 1.0
C17 A:17R1 4.7 61.0 1.0
N2 A:17R1 4.7 43.0 1.0
CD1 A:TYR183 4.8 41.4 1.0
CB A:VAL180 4.8 48.5 1.0
CG A:TYR183 4.9 41.4 1.0
O A:HOH294 4.9 47.3 1.0
O A:SER125 4.9 59.1 1.0
CG A:LEU126 4.9 58.7 1.0
CG2 A:THR124 4.9 51.0 1.0
C A:SER125 5.0 60.2 1.0
C16 A:17R1 5.0 55.3 1.0

Fluorine binding site 4 out of 16 in 3hfg

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Fluorine binding site 4 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:66.0
occ:1.00
 F4 A:17R1 0.0 66.0 1.0
C17 A:17R1 1.3 61.0 1.0
C16 A:17R1 2.3 55.3 1.0
C18 A:17R1 2.4 56.2 1.0
CG2 A:THR222 3.0 57.6 1.0
C15 A:17R1 3.6 51.2 1.0
C19 A:17R1 3.6 53.5 1.0
CD1 A:ILE121 3.7 41.8 1.0
CB A:THR222 3.9 53.4 1.0
O A:THR124 4.1 61.6 1.0
C14 A:17R1 4.1 54.1 1.0
O3 A:NAP293 4.3 43.1 1.0
O2A A:NAP293 4.4 41.4 1.0
O A:THR222 4.5 59.1 1.0
C A:THR222 4.5 54.5 1.0
N A:THR124 4.6 58.7 1.0
CG1 A:ILE121 4.7 38.0 1.0
N A:ALA223 4.8 54.7 1.0
CA A:THR222 4.9 58.1 1.0
C20 A:17R1 4.9 59.5 1.0
CB A:THR124 4.9 53.4 1.0
OG1 A:THR222 4.9 49.3 1.0
C A:THR124 5.0 58.1 1.0

Fluorine binding site 5 out of 16 in 3hfg

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Fluorine binding site 5 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:65.7
occ:1.00
 F1 B:17R1 0.0 65.7 1.0
C20 B:17R1 1.4 59.1 1.0
F2 B:17R1 2.1 61.9 1.0
F3 B:17R1 2.2 59.8 1.0
C19 B:17R1 2.4 55.5 1.0
N1 B:17R1 2.8 54.8 1.0
C14 B:17R1 2.9 51.6 1.0
CD1 B:LEU126 3.0 58.9 1.0
C3 B:17R1 3.3 53.3 1.0
C18 B:17R1 3.5 60.5 1.0
C1 B:17R1 3.7 56.3 1.0
C4 B:17R1 3.8 50.0 1.0
C2 B:17R1 4.1 48.6 1.0
CB B:ALA226 4.1 70.7 1.0
CG2 B:VAL227 4.1 68.8 1.0
C15 B:17R1 4.3 52.9 1.0
C5 B:17R1 4.3 54.3 1.0
CG B:LEU126 4.3 59.9 1.0
CD2 B:LEU126 4.6 60.9 1.0
C17 B:17R1 4.7 61.2 1.0
N2 B:17R1 4.8 49.3 1.0
O B:ALA223 4.9 71.0 1.0
C16 B:17R1 5.0 57.4 1.0

Fluorine binding site 6 out of 16 in 3hfg

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Fluorine binding site 6 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:61.9
occ:1.00
 F2 B:17R1 0.0 61.9 1.0
C20 B:17R1 1.4 59.1 1.0
F3 B:17R1 2.1 59.8 1.0
F1 B:17R1 2.1 65.7 1.0
C19 B:17R1 2.4 55.5 1.0
C18 B:17R1 2.8 60.5 1.0
CB B:ALA226 3.3 70.7 1.0
CD1 B:LEU126 3.3 58.9 1.0
CA B:SER125 3.5 64.1 1.0
C B:SER125 3.6 63.2 1.0
C14 B:17R1 3.7 51.6 1.0
N B:LEU126 3.7 64.9 1.0
O B:THR124 3.7 64.8 1.0
N B:SER125 3.9 62.0 1.0
C B:THR124 4.0 64.4 1.0
N1 B:17R1 4.2 54.8 1.0
C17 B:17R1 4.2 61.2 1.0
O B:SER125 4.3 68.9 1.0
CA B:LEU126 4.6 65.5 1.0
CG B:LEU126 4.6 59.9 1.0
CA B:ALA226 4.7 71.3 1.0
CB B:THR124 4.8 60.9 1.0
CB B:LEU126 4.8 58.6 1.0
CB B:SER125 4.8 69.7 1.0
CG2 B:THR124 4.8 56.4 1.0
C15 B:17R1 4.8 52.9 1.0
C4 B:17R1 4.9 50.0 1.0
F4 B:17R1 5.0 69.4 1.0

Fluorine binding site 7 out of 16 in 3hfg

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Fluorine binding site 7 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:59.8
occ:1.00
 F3 B:17R1 0.0 59.8 1.0
C20 B:17R1 1.4 59.1 1.0
F2 B:17R1 2.1 61.9 1.0
F1 B:17R1 2.2 65.7 1.0
C19 B:17R1 2.4 55.5 1.0
N1 B:17R1 3.0 54.8 1.0
C14 B:17R1 3.1 51.6 1.0
CD1 B:LEU126 3.2 58.9 1.0
C4 B:17R1 3.2 50.0 1.0
C18 B:17R1 3.5 60.5 1.0
CG1 B:VAL180 3.8 52.5 1.0
C5 B:17R1 3.9 54.3 1.0
C3 B:17R1 4.2 53.3 1.0
C15 B:17R1 4.4 52.9 1.0
CG2 B:THR124 4.4 56.4 1.0
C B:SER125 4.6 63.2 1.0
C17 B:17R1 4.6 61.2 1.0
CG B:LEU126 4.7 59.9 1.0
O B:SER125 4.7 68.9 1.0
CB B:THR124 4.7 60.9 1.0
CB B:VAL180 4.7 47.9 1.0
C1 B:17R1 4.8 56.3 1.0
N B:LEU126 4.8 64.9 1.0
CA B:SER125 4.9 64.1 1.0
C2 B:17R1 4.9 48.6 1.0
N B:SER125 5.0 62.0 1.0
CG B:TYR183 5.0 45.0 1.0

Fluorine binding site 8 out of 16 in 3hfg

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Fluorine binding site 8 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:69.4
occ:1.00
 F4 B:17R1 0.0 69.4 1.0
C17 B:17R1 1.3 61.2 1.0
C18 B:17R1 2.4 60.5 1.0
C16 B:17R1 2.4 57.4 1.0
CG2 B:THR222 2.8 55.8 1.0
O2A B:NAP293 3.3 59.4 1.0
CB B:THR222 3.5 64.4 1.0
C15 B:17R1 3.6 52.9 1.0
C19 B:17R1 3.6 55.5 1.0
CD1 B:ILE121 3.8 49.0 1.0
C14 B:17R1 4.1 51.6 1.0
C B:THR222 4.3 61.4 1.0
O1N B:NAP293 4.3 55.7 1.0
O B:THR124 4.4 64.8 1.0
O3 B:NAP293 4.4 59.1 1.0
N B:ALA223 4.4 67.8 1.0
PA B:NAP293 4.4 52.3 1.0
OG1 B:THR222 4.5 62.5 1.0
O B:THR222 4.6 62.5 1.0
CA B:THR222 4.6 61.8 1.0
CA B:ALA223 4.8 59.2 1.0
CG1 B:ILE121 4.9 43.8 1.0
C20 B:17R1 4.9 59.1 1.0
O1A B:NAP293 4.9 61.7 1.0
N B:THR124 4.9 57.0 1.0
PN B:NAP293 5.0 47.6 1.0
F2 B:17R1 5.0 61.9 1.0

Fluorine binding site 9 out of 16 in 3hfg

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Fluorine binding site 9 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1

b:69.4
occ:1.00
 F1 C:17R1 0.0 69.4 1.0
C20 C:17R1 1.4 69.0 1.0
F2 C:17R1 2.1 72.0 1.0
F3 C:17R1 2.2 66.1 1.0
C19 C:17R1 2.4 64.5 1.0
C14 C:17R1 3.2 60.0 1.0
N1 C:17R1 3.3 56.8 1.0
C18 C:17R1 3.4 67.1 1.0
CD1 C:LEU126 3.5 66.2 1.0
CB C:ALA226 3.6 62.6 1.0
C3 C:17R1 3.8 52.6 1.0
C1 C:17R1 4.1 52.3 1.0
O C:ALA223 4.4 66.3 1.0
C C:ALA226 4.4 79.3 1.0
CB C:VAL227 4.4 72.7 1.0
N C:VAL227 4.5 79.1 1.0
CA C:ALA223 4.5 67.3 1.0
C4 C:17R1 4.5 58.7 1.0
C15 C:17R1 4.5 57.3 1.0
C2 C:17R1 4.5 53.3 1.0
C17 C:17R1 4.6 67.9 1.0
CA C:ALA226 4.6 71.5 1.0
O C:ALA226 4.6 78.8 1.0
CB C:ALA223 4.7 62.4 1.0
CG C:LEU126 4.8 67.8 1.0
CA C:VAL227 4.9 86.2 1.0
C C:ALA223 4.9 66.4 1.0

Fluorine binding site 10 out of 16 in 3hfg

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Fluorine binding site 10 out of 16 in the Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human 11-Beta-Hydroxysteroid-Dehydrogenase Bound to An Sulfonyl-Piperazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1

b:72.0
occ:1.00
 F2 C:17R1 0.0 72.0 1.0
C20 C:17R1 1.4 69.0 1.0
F1 C:17R1 2.1 69.4 1.0
F3 C:17R1 2.2 66.1 1.0
C19 C:17R1 2.4 64.5 1.0
C18 C:17R1 2.8 67.1 1.0
CD1 C:LEU126 3.4 66.2 1.0
CA C:SER125 3.5 68.0 1.0
CB C:ALA226 3.6 62.6 1.0
C14 C:17R1 3.7 60.0 1.0
C C:SER125 3.7 65.2 1.0
O C:THR124 3.8 66.6 1.0
N C:LEU126 3.8 65.0 1.0
N C:SER125 4.0 64.1 1.0
C C:THR124 4.1 66.5 1.0
N1 C:17R1 4.2 56.8 1.0
C17 C:17R1 4.2 67.9 1.0
O C:SER125 4.3 61.2 1.0
CA C:LEU126 4.7 70.1 1.0
CG C:LEU126 4.8 67.8 1.0
CB C:SER125 4.8 70.3 1.0
C15 C:17R1 4.8 57.3 1.0
CB C:THR124 4.9 64.5 1.0
CA C:ALA226 4.9 71.5 1.0
C4 C:17R1 5.0 58.7 1.0
CB C:LEU126 5.0 70.8 1.0
CG2 C:THR124 5.0 60.8 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: Wed Jul 31 19:13:32 2024

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