Fluorine in PDB 8gsq: Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.

Enzymatic activity of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.

All present enzymatic activity of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.:
1.15.1.1;

Protein crystallography data

The structure of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment., PDB code: 8gsq was solved by S.Aouti, B.Padmanabhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	95.39 / 2.10
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	163.793, 202.455, 143.996, 90, 90, 90
*R / R_free (%)*	17.4 / 20.8

Other elements in 8gsq:

The structure of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. also contains other interesting chemical elements:

Zinc

(Zn)

9 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. (pdb code 8gsq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment., PDB code: 8gsq:

Fluorine binding site 1 out of 1 in 8gsq

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Fluorine Binding Sites List in 8gsq

Fluorine binding site 1 out of 1 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
H:F202 b:56.8 occ:1.00	F	H:K4I202	0.0	56.8	1.0
	C12	H:K4I202	1.4	49.2	1.0
	C11	H:K4I202	2.3	49.0	1.0
	C13	H:K4I202	2.4	52.3	1.0
	NZ	H:LYS30	2.6	55.6	1.0
	CE	H:LYS30	3.1	58.0	1.0
	CD1	H:TRP32	3.4	38.1	1.0
	CG	H:TRP32	3.5	37.4	1.0
	C10	H:K4I202	3.6	49.8	1.0
	C14	H:K4I202	3.6	53.6	1.0
	NE1	H:TRP32	3.8	36.8	1.0
	CB	H:TRP32	4.0	35.3	1.0
	CD2	H:TRP32	4.0	38.4	1.0
	C15	H:K4I202	4.1	49.6	1.0
	OE2	C:GLU100	4.1	56.3	1.0
	CE2	H:TRP32	4.2	36.7	1.0
	NZ	C:LYS30	4.4	55.9	1.0
	CD	H:LYS30	4.5	59.9	1.0
	O1	H:K4I202	4.8	45.0	0.5
	CE3	H:TRP32	4.9	46.2	1.0

Reference:

S.Aouti, S.Padavattan, B.Padmanabhan. Structure-Based Discovery of An Antipsychotic Drug, Paliperidone, As A Modulator of Human Superoxide Dismutase 1: A Potential Therapeutic Target in Amyotrophic Lateral Sclerosis. Acta Crystallogr D Struct V. 79 531 2023BIOL.
ISSN: ISSN 2059-7983
PubMed: 37204819
DOI: 10.1107/S2059798323003649

Page generated: Fri Aug 2 19:56:10 2024

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