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Fluorine in PDB 3ch6: Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone

Enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone

All present enzymatic activity of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone:
1.1.1.146;

Protein crystallography data

The structure of Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone, PDB code: 3ch6 was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.500, 94.300, 167.000, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone (pdb code 3ch6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone, PDB code: 3ch6:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3ch6

Go back to Fluorine Binding Sites List in 3ch6
Fluorine binding site 1 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone


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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:36.0
occ:1.00
 F24 A:311601 0.0 36.0 1.0
C18 A:311601 1.3 33.5 1.0
C9 A:311601 2.2 31.1 1.0
C14 A:311601 2.3 37.6 1.0
C1 A:311601 2.6 38.8 1.0
O A:PRO178 3.3 23.4 1.0
CG1 A:VAL180 3.3 25.5 1.0
C15 A:311601 3.5 31.3 1.0
C7 A:311601 3.5 37.3 1.0
CG2 A:VAL180 3.7 24.8 1.0
CD1 A:LEU126 3.8 28.7 1.0
C8 A:311601 3.9 36.8 1.0
CB A:TYR177 4.0 20.9 1.0
CB A:VAL180 4.2 25.5 1.0
CB A:MET179 4.3 25.1 1.0
CD2 A:LEU126 4.4 27.9 1.0
C A:PRO178 4.5 23.3 1.0
CD2 A:TYR177 4.6 23.4 1.0
CG A:TYR177 4.6 20.6 1.0
CG A:LEU126 4.6 30.0 1.0
C A:MET179 4.6 24.9 1.0
N A:VAL180 4.6 23.7 1.0
C16 A:311601 4.7 23.1 1.0
N21 A:311601 4.8 26.7 1.0
CA A:MET179 4.8 21.7 1.0
O A:MET179 4.9 23.5 1.0

Fluorine binding site 2 out of 4 in 3ch6

Go back to Fluorine Binding Sites List in 3ch6
Fluorine binding site 2 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone


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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F602

b:25.4
occ:1.00
 F24 B:311602 0.0 25.4 1.0
C18 B:311602 1.4 27.3 1.0
C14 B:311602 2.4 23.5 1.0
C9 B:311602 2.4 26.6 1.0
C1 B:311602 2.8 18.6 1.0
CD1 A:TYR284 2.9 38.3 1.0
CG1 B:VAL231 3.2 36.5 1.0
CG A:TYR284 3.4 37.3 1.0
CB A:TYR284 3.5 38.4 1.0
CG2 B:VAL231 3.5 34.9 1.0
C7 B:311602 3.7 25.3 1.0
C15 B:311602 3.7 27.0 1.0
CE B:MET233 3.7 47.3 1.0
CE1 A:TYR284 3.7 38.6 1.0
CB B:VAL231 4.0 36.4 1.0
CD2 B:TYR177 4.1 21.1 1.0
C8 B:311602 4.2 26.5 1.0
CE2 B:TYR177 4.4 22.3 1.0
SD B:MET233 4.5 49.8 1.0
CD2 A:TYR284 4.5 37.2 1.0
CZ A:TYR284 4.7 44.8 1.0
CA B:VAL231 4.8 33.6 1.0
CA A:TYR284 4.8 40.1 1.0
C16 B:311602 4.9 23.8 1.0
O A:SER283 4.9 41.1 1.0

Fluorine binding site 3 out of 4 in 3ch6

Go back to Fluorine Binding Sites List in 3ch6
Fluorine binding site 3 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone


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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F603

b:28.5
occ:1.00
 F24 D:311603 0.0 28.5 1.0
C18 D:311603 1.3 27.5 1.0
C14 D:311603 2.3 23.1 1.0
C9 D:311603 2.3 27.8 1.0
C1 D:311603 2.7 18.6 1.0
CD1 E:TYR284 2.9 42.6 1.0
CG2 D:VAL231 3.4 33.8 1.0
CG E:TYR284 3.5 42.1 1.0
CG1 D:VAL231 3.5 34.3 1.0
CB E:TYR284 3.6 43.0 1.0
C7 D:311603 3.6 20.9 1.0
C15 D:311603 3.6 23.1 1.0
CE1 E:TYR284 3.8 42.5 1.0
C8 D:311603 4.0 21.9 1.0
CB D:VAL231 4.1 34.3 1.0
CD1 D:TYR177 4.1 18.8 1.0
CE D:MET233 4.2 48.5 1.0
CE1 D:TYR177 4.5 17.9 1.0
CD2 E:TYR284 4.7 41.9 1.0
C16 D:311603 4.7 18.9 1.0
CA E:TYR284 4.9 43.9 1.0
CZ E:TYR284 4.9 47.4 1.0
SD D:MET233 4.9 51.8 1.0
CA D:VAL231 5.0 31.1 1.0

Fluorine binding site 4 out of 4 in 3ch6

Go back to Fluorine Binding Sites List in 3ch6
Fluorine binding site 4 out of 4 in the Crystal Structure of 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone


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 11BETA-HSD1 Double Mutant (L262R, F278E) Complexed with (3,3-Dimethylpiperidin-1-Yl)(6-(3-Fluoro-4- Methylphenyl)Pyridin-2-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F604

b:43.0
occ:1.00
 F24 E:311604 0.0 43.0 1.0
C18 E:311604 1.3 31.4 1.0
C9 E:311604 2.2 28.7 1.0
C14 E:311604 2.3 27.7 1.0
C1 E:311604 2.8 26.0 1.0
O E:PRO178 2.9 21.2 1.0
CG1 E:VAL180 3.5 25.3 1.0
C15 E:311604 3.6 23.8 1.0
CG2 E:VAL180 3.6 25.1 1.0
C7 E:311604 3.7 24.5 1.0
CD1 E:LEU126 3.9 31.6 1.0
CB E:TYR177 3.9 21.9 1.0
C8 E:311604 4.1 26.2 1.0
C E:PRO178 4.1 23.3 1.0
CB E:VAL180 4.1 26.0 1.0
CB E:MET179 4.2 25.7 1.0
CD2 E:LEU126 4.2 29.9 1.0
C E:MET179 4.5 24.3 1.0
N E:VAL180 4.5 22.0 1.0
CG E:TYR177 4.5 23.4 1.0
CD1 E:TYR177 4.5 24.9 1.0
CG E:LEU126 4.6 32.2 1.0
CA E:MET179 4.7 22.5 1.0
C16 E:311604 4.7 20.2 1.0
CE E:MET179 4.8 36.9 1.0
O E:MET179 4.8 22.7 1.0
N E:PRO178 4.8 21.9 1.0
N21 E:311604 4.8 19.9 1.0
N E:MET179 4.9 20.9 1.0
C E:TYR177 4.9 26.1 1.0
CA E:VAL180 5.0 22.1 1.0

Reference:

H.Wang, Z.Ruan, J.J.Li, L.M.Simpkins, R.A.Smirk, S.C.Wu, R.D.Hutchins, D.S.Nirschl, K.Van Kirk, C.B.Cooper, J.C.Sutton, Z.Ma, R.Golla, R.Seethala, M.E.Salyan, A.Nayeem, S.R.Krystek, S.Sheriff, D.M.Camac, P.E.Morin, B.Carpenter, J.A.Robl, R.Zahler, D.A.Gordon, L.G.Hamann. Pyridine Amides As Potent and Selective Inhibitors of 11BETA-Hydroxysteroid Dehydrogenase Type 1 Bioorg.Med.Chem.Lett. V. 18 3168 2008.
ISSN: ISSN 0960-894X
PubMed: 18485702
DOI: 10.1016/J.BMCL.2008.04.069
Page generated: Wed Jul 31 17:28:58 2024

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