Fluorine in PDB 4b00: Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41)

Enzymatic activity of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41)

All present enzymatic activity of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41):
3.4.23.46;

Protein crystallography data

The structure of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41), PDB code: 4b00 was solved by B.M.Swahn, K.Kolmodin, S.Karlstrom, S.Von Berg, P.Soderman, J.Holenz, S.Berg, J.Lindstrom, M.Sundstrom, D.Turek, J.Kihlstrom, C.Slivo, L.Andersson, D.Pyring, L.Ohberg, A.Kers, K.Bogar, M.Bergh, L.L.Olsson, J.Janson, S.Eketjall, B.Georgievska, F.Jeppsson, J.Falting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.08 / 1.83
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	47.956, 75.910, 104.646, 90.00, 90.00, 90.00
*R / R_free (%)*	17.3 / 22.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41) (pdb code 4b00). 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 Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41), PDB code: 4b00:

Fluorine binding site 1 out of 1 in 4b00

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Fluorine Binding Sites List in 4b00

Fluorine binding site 1 out of 1 in the Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design and Synthesis of BACE1 Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides (Compound (R)-41) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1507 b:13.9 occ:1.00	F21	A:I6X1507	0.0	13.9	1.0
	C16	A:I6X1507	1.3	15.4	1.0
	C15	A:I6X1507	2.3	16.5	1.0
	C17	A:I6X1507	2.4	14.7	1.0
	OG1	A:THR231	3.0	15.8	1.0
	OD2	A:ASP228	3.0	13.1	1.0
	O	A:HOH2243	3.0	28.3	1.0
	N20	A:I6X1507	3.1	12.7	1.0
	C18	A:I6X1507	3.1	13.8	1.0
	O	A:HOH2054	3.1	22.6	1.0
	O	A:HOH2251	3.1	25.4	1.0
	C14	A:I6X1507	3.6	16.8	1.0
	C12	A:I6X1507	3.6	16.1	1.0
	O	A:HOH2025	3.9	28.4	1.0
	O	A:HOH2242	4.1	27.7	1.0
	C13	A:I6X1507	4.1	16.6	1.0
	CG	A:ASP228	4.1	12.7	1.0
	O	A:HOH2115	4.3	39.5	1.0
	N19	A:I6X1507	4.3	12.4	1.0
	CB	A:THR231	4.4	16.4	1.0
	O	A:GLY230	4.6	12.6	1.0
	OD1	A:ASP228	4.7	12.0	1.0
	C11	A:I6X1507	4.7	15.8	1.0
	O	A:HOH2112	4.8	42.4	1.0
	C	A:GLY230	4.9	15.7	1.0
	CA	A:THR231	5.0	11.6	1.0
	O	A:HOH2046	5.0	25.4	1.0

Reference:

B.M.Swahn, K.Kolmodin, S.Karlstrom, S.Von Berg, P.Soderman, J.Holenz, S.Berg, J.Lindstrom, M.Sundstrom, D.Turek, J.Kihlstrom, C.Slivo, L.Andersson, D.Pyring, D.Rotticci, L.Ohberg, A.Kers, K.Bogar, F.Von Kieseritzky, M.Bergh, L.L.Olsson, J.Janson, S.Eketjall, B.Georgievska, F.Jeppsson, J.Falting. Design and Synthesis of Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors with in Vivo Brain Reduction of Beta-Amyloid Peptides. J. Med. Chem. V. 55 9346 2012.
ISSN: ISSN 1520-4804
PubMed: 22924815
DOI: 10.1021/JM3009025

Page generated: Thu Aug 1 00:06:39 2024

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