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Chlorine 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:

Fluorine (F) 3 atoms
Iron (Fe) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was 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:

Chlorine binding site 1 out of 1 in 5l01

Go back to Chlorine Binding Sites List in 5l01
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl502

b:35.9
occ:1.00
CL1 A:6Z4502 0.0 35.9 1.0
C19 A:6Z4502 1.7 33.3 1.0
C18 A:6Z4502 2.6 36.5 1.0
C20 A:6Z4502 2.7 36.2 1.0
O A:LEU236 3.3 22.2 1.0
C17 A:6Z4502 3.8 35.1 1.0
CB A:TYR235 3.9 30.8 1.0
C21 A:6Z4502 4.0 37.9 1.0
C A:LEU236 4.0 20.8 1.0
CD2 A:LEU123 4.2 64.9 1.0
CA A:SER237 4.2 20.1 1.0
N A:SER237 4.4 21.4 1.0
CD A:PRO238 4.5 18.6 1.0
C16 A:6Z4502 4.5 33.2 1.0
CG A:TYR235 4.5 33.9 1.0
CD1 A:TYR235 4.5 38.3 1.0
C A:TYR235 4.6 27.6 1.0
O A:TYR235 4.7 27.8 1.0
N A:LEU236 4.9 23.4 1.0
CA A:TYR235 4.9 26.9 1.0
C A:SER237 5.0 19.7 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: Fri Jul 26 10:57:57 2024

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