Fluorine in PDB 4fri: Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6

Enzymatic activity of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6

All present enzymatic activity of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6, PDB code: 4fri was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	30.00 / 2.30
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	101.461, 101.461, 170.689, 90.00, 90.00, 120.00
*R / R_free (%)*	19.7 / 24.6

Other elements in 4fri:

The structure of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6 also contains other interesting chemical elements:

Iodine

(I)

3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6 (pdb code 4fri). 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 Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6, PDB code: 4fri:

Fluorine binding site 1 out of 1 in 4fri

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Fluorine Binding Sites List in 4fri

Fluorine binding site 1 out of 1 in the Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of BACE1 in Complex with Biarylspiro Aminooxazoline 6 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F404 b:33.7 occ:1.00	F27	A:DWA404	0.0	33.7	1.0
	C22	A:DWA404	1.4	29.0	1.0
	N23	A:DWA404	2.3	27.6	1.0
	C21	A:DWA404	2.4	28.2	1.0
	O	A:GLY230	2.8	31.0	1.0
	C12	A:DWA404	2.9	25.8	1.0
	C13	A:DWA404	3.0	24.7	1.0
	CA	A:GLY230	3.1	28.5	1.0
	C	A:GLY230	3.3	29.4	1.0
	CD1	A:LEU30	3.4	32.0	1.0
	CD2	A:LEU30	3.4	31.5	1.0
	C24	A:DWA404	3.6	28.0	1.0
	C26	A:DWA404	3.6	29.2	1.0
	O	A:HOH637	3.9	27.6	1.0
	CG	A:LEU30	3.9	29.2	1.0
	C11	A:DWA404	4.0	24.6	1.0
	C25	A:DWA404	4.1	30.7	1.0
	C8	A:DWA404	4.1	26.2	1.0
	N16	A:DWA404	4.4	28.8	1.0
	N	A:GLY230	4.4	27.1	1.0
	N	A:THR231	4.5	29.8	1.0
	O	A:SER229	4.7	24.3	1.0
	O	A:HOH565	4.7	21.1	1.0
	C17	A:DWA404	4.8	28.0	1.0
	OD1	A:ASP32	4.8	22.4	1.0
	O	A:HOH680	4.9	28.1	1.0
	C7	A:DWA404	4.9	28.9	1.0
	C10	A:DWA404	4.9	26.5	1.0
	CG	A:ASP32	4.9	24.0	1.0
	CA	A:GLY13	4.9	24.6	1.0
	C9	A:DWA404	5.0	28.0	1.0

Reference:

H.Huang, D.S.La, A.C.Cheng, D.A.Whittington, V.F.Patel, K.Chen, T.A.Dineen, O.Epstein, R.Graceffa, D.Hickman, Y.H.Kiang, S.Louie, Y.Luo, R.C.Wahl, P.H.Wen, S.Wood, R.T.Fremeau. Structure- and Property-Based Design of Aminooxazoline Xanthenes As Selective, Orally Efficacious, and Cns Penetrable Bace Inhibitors For the Treatment of Alzheimer'S Disease. J.Med.Chem. V. 55 9156 2012.
ISSN: ISSN 0022-2623
PubMed: 22928914
DOI: 10.1021/JM300598E

Page generated: Thu Aug 1 01:40:45 2024

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