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Iron 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
Chlorine (Cl) 1 atom

Iron Binding Sites:

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

Iron binding site 1 out of 1 in 5l01

Go back to Iron Binding Sites List in 5l01
Iron 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 Iron with other atoms in the Fe 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:Fe501

b:13.6
occ:1.00
 O A:HOH655 2.0 20.2 1.0
NE2 A:HIS272 2.0 15.1 1.0
NE2 A:HIS277 2.1 15.9 1.0
OE2 A:GLU317 2.1 15.8 1.0
O A:HOH627 2.1 18.1 1.0
OE1 A:GLU317 2.3 18.9 1.0
CD A:GLU317 2.5 17.5 1.0
CE1 A:HIS272 3.0 14.2 1.0
CE1 A:HIS277 3.0 15.1 1.0
CD2 A:HIS272 3.0 16.2 1.0
CD2 A:HIS277 3.1 13.8 1.0
O A:HOH734 3.6 35.2 1.0
CG A:GLU317 4.0 16.6 1.0
ND1 A:HIS272 4.1 14.5 1.0
ND1 A:HIS277 4.1 15.5 1.0
CG A:HIS272 4.2 14.5 1.0
OE2 A:GLU273 4.2 21.9 1.0
CG A:HIS277 4.2 14.6 1.0
N2 A:6Z4502 4.3 24.2 1.0
OH A:TYR312 4.4 19.0 1.0
CZ A:PHE250 4.6 22.5 1.0
CD2 A:6Z4502 4.6 17.4 1.0
CB A:ALA332 4.7 15.2 1.0
CE2 A:6Z4502 4.7 19.2 1.0
N1 A:6Z4502 4.7 25.0 1.0
CB A:GLU317 5.0 16.6 1.0
C1 A:6Z4502 5.0 26.8 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: Tue Aug 6 04:01:14 2024

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