Fluorine in PDB 4bgm: Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride

Enzymatic activity of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride

All present enzymatic activity of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride:
1.14.11.1;

Protein crystallography data

The structure of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride, PDB code: 4bgm was solved by K.Tars, J.Leitans, A.Kazaks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	45.27 / 2.40
*Space group*	H 3 2
*Cell size a, b, c (Å), α, β, γ (°)*	107.182, 107.182, 205.171, 90.00, 90.00, 120.00
*R / R_free (%)*	15.647 / 22.811

Other elements in 4bgm:

Zinc

(Zn)

2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride (pdb code 4bgm). 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 Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride, PDB code: 4bgm:

Fluorine binding site 1 out of 1 in 4bgm

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Fluorine Binding Sites List in 4bgm

Fluorine binding site 1 out of 1 in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with 3-Carboxy-N-(2-Fluoroethyl)-N, N-Dimethylpropan-1-Aminium Chloride within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F401 b:37.7 occ:1.00	F26	A:DLT401	0.0	37.7	1.0
	CAE	A:DLT401	1.4	32.5	1.0
	CAF	A:DLT401	2.4	31.5	1.0
	CAJ	A:DLT401	2.9	29.3	1.0
	OH	A:TYR366	3.0	15.9	1.0
	N3	A:DLT401	3.2	29.8	1.0
	CD2	A:TYR177	3.2	20.3	1.0
	CE2	A:TYR366	3.4	16.2	1.0
	CE2	A:TYR205	3.4	18.2	1.0
	CD2	A:TYR205	3.5	17.8	1.0
	CG	A:TYR177	3.6	20.7	1.0
	CB	A:TYR177	3.7	20.5	1.0
	CZ	A:TYR366	3.7	16.1	1.0
	CAA	A:DLT401	3.9	29.4	1.0
	CE2	A:TYR177	4.0	19.8	1.0
	OG1	A:THR175	4.1	20.3	1.0
	NE1	A:TRP181	4.2	22.4	1.0
	CZ	A:TYR205	4.3	17.7	1.0
	CAH	A:DLT401	4.3	30.0	1.0
	CE2	A:TRP181	4.4	21.4	1.0
	CAK	A:DLT401	4.4	30.1	1.0
	CG	A:TYR205	4.6	17.3	1.0
	CD1	A:TRP181	4.6	21.8	1.0
	CD2	A:TYR366	4.6	16.9	1.0
	CD1	A:TYR177	4.6	20.2	1.0
	CZ2	A:TRP181	4.7	20.4	1.0
	CD2	A:TRP181	4.8	22.3	1.0
	OH	A:TYR205	4.9	16.7	1.0
	CAL	A:DLT401	4.9	28.0	1.0
	CZ	A:TYR177	4.9	20.3	1.0
	CG	A:TRP181	4.9	22.3	1.0
	O	A:HOH2133	5.0	22.8	1.0

Reference:

K.Tars, J.Leitans, A.Kazaks, D.Zelencova, E.Liepinsh, J.Kuka, M.Makrecka, D.Lola, V.Andrianovs, D.Gustina, S.Grinberga, E.Liepinsh, I.Kalvinsh, M.Dambrova, E.Loza, O.Pugovics. Targeting Carnitine Biosynthesis: Discovery of New Inhibitors Against Gamma-Butyrobetaine Hydroxylase. J.Med.Chem. V. 57 2213 2014.
ISSN: ISSN 0022-2623
PubMed: 24571165
DOI: 10.1021/JM401603E

Page generated: Thu Aug 1 00:14:43 2024

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