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Iron in PDB 5tpg: Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors

Enzymatic activity of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors

All present enzymatic activity of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors:
1.14.16.4;

Protein crystallography data

The structure of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors, PDB code: 5tpg 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) 33.67 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.198, 58.161, 51.567, 90.00, 93.72, 90.00
R / Rfree (%) 18.7 / 21.5

Other elements in 5tpg:

The structure of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors 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 Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors (pdb code 5tpg). 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 Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors, PDB code: 5tpg:

Iron binding site 1 out of 1 in 5tpg

Go back to Iron Binding Sites List in 5tpg
Iron binding site 1 out of 1 in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:17.5
occ:1.00
 OE2 A:GLU317 2.1 21.7 1.0
NE2 A:HIS272 2.1 18.0 1.0
NE2 A:HIS277 2.1 17.6 1.0
N A:TRS502 2.2 20.2 1.0
O1 A:TRS502 2.3 22.0 1.0
O2 A:TRS502 2.5 23.9 1.0
C A:TRS502 2.9 23.5 1.0
CD A:GLU317 2.9 19.9 1.0
CE1 A:HIS272 3.0 16.9 1.0
C1 A:TRS502 3.1 22.5 1.0
CE1 A:HIS277 3.1 17.9 1.0
CD2 A:HIS277 3.1 16.6 1.0
OE1 A:GLU317 3.1 23.4 1.0
CD2 A:HIS272 3.1 17.2 1.0
C2 A:TRS502 3.2 23.9 1.0
ND1 A:HIS272 4.2 17.4 1.0
ND1 A:HIS277 4.2 17.4 1.0
CG A:HIS277 4.2 16.7 1.0
CG A:HIS272 4.2 17.2 1.0
OE2 A:GLU273 4.3 18.1 1.0
C3 A:TRS502 4.3 25.1 1.0
CG A:GLU317 4.3 19.5 1.0
N3 A:7H5505 4.5 22.1 1.0
C26 A:7H5505 4.5 25.5 1.0
CB A:ALA332 4.6 17.2 1.0
CZ A:PHE250 4.7 19.8 1.0
C27 A:7H5505 4.8 23.1 1.0
OH A:TYR312 4.8 22.4 1.0
O3 A:TRS502 4.8 30.4 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 09:41:13 2024

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