Fluorine in PDB 4rcd: Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor

Enzymatic activity of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor

All present enzymatic activity of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor, PDB code: 4rcd 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 / 1.90
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	102.607, 102.607, 170.671, 90.00, 90.00, 120.00
*R / R_free (%)*	21.4 / 25.1

Other elements in 4rcd:

The structure of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor 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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor (pdb code 4rcd). 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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor, PDB code: 4rcd:

Fluorine binding site 1 out of 1 in 4rcd

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Fluorine Binding Sites List in 4rcd

Fluorine binding site 1 out of 1 in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor

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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F501 b:29.3 occ:1.00	F29	A:3LL501	0.0	29.3	1.0
	C24	A:3LL501	1.3	28.7	1.0
	N25	A:3LL501	2.3	29.1	1.0
	C15	A:3LL501	2.4	27.7	1.0
	C1	A:3LL501	2.8	26.9	1.0
	O	A:GLY230	2.8	28.0	1.0
	C6	A:3LL501	3.0	27.9	1.0
	CA	A:GLY230	3.1	23.7	1.0
	C	A:GLY230	3.2	26.5	1.0
	CD2	A:LEU30	3.3	24.6	1.0
	C26	A:3LL501	3.5	29.8	1.0
	C28	A:3LL501	3.6	27.8	1.0
	CD1	A:LEU30	3.7	23.4	1.0
	O	A:HOH700	3.8	29.1	1.0
	CG	A:LEU30	3.8	22.9	1.0
	C2	A:3LL501	3.8	26.3	1.0
	C27	A:3LL501	4.0	29.8	1.0
	C5	A:3LL501	4.1	28.2	1.0
	N	A:GLY230	4.4	22.2	1.0
	N	A:THR231	4.4	25.6	1.0
	O	A:SER229	4.5	20.1	1.0
	O	A:HOH667	4.6	22.1	1.0
	N20	A:3LL501	4.6	30.6	1.0
	CA	A:GLY13	4.7	27.5	1.0
	O	A:HOH779	4.7	36.4	1.0
	C3	A:3LL501	4.8	26.1	1.0
	C4	A:3LL501	4.9	27.2	1.0
	C19	A:3LL501	4.9	32.0	1.0
	C	A:SER229	4.9	19.8	1.0
	C10	A:3LL501	5.0	29.8	1.0

Reference:

T.A.Dineen, K.Chen, A.C.Cheng, K.Derakhchan, O.Epstein, J.Esmay, D.Hickman, C.E.Kreiman, I.E.Marx, R.C.Wahl, P.H.Wen, M.M.Weiss, D.A.Whittington, S.Wood, R.T.Fremeau, R.D.White, V.F.Patel. Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-Yl)-3-((3-Methyloxetan-3-Yl) Ethynyl)-5'H-Spiro[Chromeno[2,3-B]Pyridine-5,4'-Oxazol]-2'- Amine (Amg-8718). J.Med.Chem. V. 57 9811 2014.
ISSN: ISSN 0022-2623
PubMed: 25363711
DOI: 10.1021/JM5012676

Page generated: Thu Aug 1 05:32:48 2024

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