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Fluorine in PDB 5l01: Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid

Enzymatic activity of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid

All present enzymatic activity of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid:
1.14.16.4;

Protein crystallography data

The structure of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid, PDB code: 5l01 was solved by A.J.Stein, D.R.Goldberg, S.De Lombaert, M.C.Holt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.56 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.302, 58.167, 56.678, 90.00, 97.49, 90.00
R / Rfree (%) 16.9 / 21.4

Other elements in 5l01:

The structure of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid also contains other interesting chemical elements:

Iron (Fe) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid (pdb code 5l01). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid, PDB code: 5l01:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5l01

Go back to Fluorine Binding Sites List in 5l01
Fluorine binding site 1 out of 3 in the Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:43.3
occ:1.00
 F1 A:6Z4502 0.0 43.3 1.0
C15 A:6Z4502 1.4 41.2 1.0
F2 A:6Z4502 2.2 43.0 1.0
F3 A:6Z4502 2.2 45.4 1.0
C14 A:6Z4502 2.3 38.7 1.0
C16 A:6Z4502 2.9 33.2 1.0
C17 A:6Z4502 3.5 35.1 1.0
C21 A:6Z4502 3.6 37.9 1.0
OH A:6Z4502 3.7 37.0 1.0
C23 A:6Z4502 3.8 38.0 1.0
CB A:CYS364 4.0 27.6 1.0
C22 A:6Z4502 4.1 36.2 1.0
C18 A:6Z4502 4.6 36.5 1.0
C13 A:6Z4502 4.6 32.6 1.0
SG A:CYS364 4.7 26.5 1.0
C20 A:6Z4502 4.7 36.2 1.0
N5 A:6Z4502 4.8 28.6 1.0
O A:CYS364 4.8 27.9 1.0
C24 A:6Z4502 5.0 34.4 1.0

Fluorine binding site 2 out of 3 in 5l01

Go back to Fluorine Binding Sites List in 5l01
Fluorine binding site 2 out of 3 in the Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:43.0
occ:1.00
 F2 A:6Z4502 0.0 43.0 1.0
C15 A:6Z4502 1.4 41.2 1.0
F3 A:6Z4502 2.1 45.4 1.0
F1 A:6Z4502 2.2 43.3 1.0
C14 A:6Z4502 2.5 38.7 1.0
OH A:6Z4502 3.0 37.0 1.0
CB A:CYS364 3.4 27.6 1.0
CE1 A:PHE313 3.6 20.7 1.0
C13 A:6Z4502 3.8 32.6 1.0
C16 A:6Z4502 3.8 33.2 1.0
O A:CYS364 3.8 27.9 1.0
CZ A:PHE313 3.9 18.6 1.0
C A:CYS364 4.1 29.8 1.0
O A:LEU365 4.3 32.1 1.0
CD1 A:PHE313 4.3 18.5 1.0
N5 A:6Z4502 4.3 28.6 1.0
CA A:CYS364 4.4 27.6 1.0
C17 A:6Z4502 4.4 35.1 1.0
CB A:ILE366 4.5 47.6 1.0
C A:LEU365 4.5 30.9 1.0
C12 A:6Z4502 4.5 25.9 1.0
SG A:CYS364 4.6 26.5 1.0
CA A:ILE366 4.7 39.8 1.0
CE2 A:PHE313 4.7 20.7 1.0
N A:LEU365 4.8 26.2 1.0
N A:ILE366 4.9 36.4 1.0
C21 A:6Z4502 4.9 37.9 1.0
CG1 A:ILE366 5.0 57.6 1.0

Fluorine binding site 3 out of 3 in 5l01

Go back to Fluorine Binding Sites List in 5l01
Fluorine binding site 3 out of 3 in the Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tryptophan 5-Hydroxylase in Complex with Inhibitor (3~{S})-8-[2- Azanyl-6-[(1~{R})-1-(4-Chloranyl-2-Phenyl-Phenyl)-2,2,2- Tris(Fluoranyl)Ethoxy]Pyrimidin-4-Yl]-2,8-Diazaspiro[4.5]Decane-3- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:45.4
occ:1.00
 F3 A:6Z4502 0.0 45.4 1.0
C15 A:6Z4502 1.4 41.2 1.0
F2 A:6Z4502 2.1 43.0 1.0
F1 A:6Z4502 2.2 43.3 1.0
C14 A:6Z4502 2.5 38.7 1.0
OH A:6Z4502 2.9 37.0 1.0
C17 A:6Z4502 3.0 35.1 1.0
C16 A:6Z4502 3.1 33.2 1.0
CD1 A:ILE366 3.5 64.4 1.0
CB A:ILE366 3.9 47.6 1.0
CG1 A:ILE366 4.0 57.6 1.0
C18 A:6Z4502 4.2 36.5 1.0
C13 A:6Z4502 4.2 32.6 1.0
C21 A:6Z4502 4.4 37.9 1.0
O A:CYS364 4.7 27.9 1.0
CG2 A:ILE366 4.8 49.8 1.0
CA A:ILE366 4.8 39.8 1.0
N5 A:6Z4502 5.0 28.6 1.0

Reference:

D.R.Goldberg, S.De Lombaert, R.Aiello, P.Bourassa, N.Barucci, Q.Zhang, V.Paralkar, A.J.Stein, M.Holt, J.Valentine, W.Zavadoski. Optimization of Spirocyclic Proline Tryptophan Hydroxylase-1 Inhibitors. Bioorg. Med. Chem. Lett. V. 27 413 2017.
ISSN: ESSN 1464-3405
PubMed: 28041831
DOI: 10.1016/J.BMCL.2016.12.053
Page generated: Thu Aug 1 11:17:12 2024

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