Chlorine 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 / R_free (%)*	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
Iron	(Fe)	1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors (pdb code 5tpg). 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 Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors, PDB code: 5tpg:

Chlorine binding site 1 out of 1 in 5tpg

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Chlorine Binding Sites List in 5tpg

Chlorine 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 Chlorine with other atoms in the Cl binding site number 1 of Optimization of Spirocyclic Proline Tryptophanhydroxylase-1 Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl505 b:44.0 occ:1.00	CL	A:7H5505	0.0	44.0	1.0
	C16	A:7H5505	1.8	42.4	1.0
	C17	A:7H5505	2.7	39.7	1.0
	C15	A:7H5505	2.8	40.9	1.0
	O	A:LEU236	3.7	28.3	1.0
	CB	A:TYR235	3.7	32.7	1.0
	O	A:HOH755	3.9	45.7	1.0
	C18	A:7H5505	4.0	38.7	1.0
	C14	A:7H5505	4.1	37.2	1.0
	CG	A:TYR235	4.2	32.9	1.0
	CD	A:PRO238	4.4	27.1	1.0
	C	A:LEU236	4.4	28.1	1.0
	CA	A:SER237	4.5	27.4	1.0
	C13	A:7H5505	4.6	37.9	1.0
	CD2	A:TYR235	4.7	34.9	1.0
	N	A:SER237	4.7	27.9	1.0
	CD1	A:TYR235	4.8	33.3	1.0
	O	A:HOH724	5.0	42.0	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 17:35:23 2024

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