Chlorine in PDB 5i3w: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2

Enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2, PDB code: 5i3w 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)*	50.00 / 2.15
*Space group*	P 6₁ 2 2
*Cell size a, b, c (Å), α, β, γ (°)*	101.660, 101.660, 172.357, 90.00, 90.00, 120.00
*R / R_free (%)*	18 / 21.5

Other elements in 5i3w:

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 also contains other interesting chemical elements:

Iodine

(I)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 (pdb code 5i3w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2, PDB code: 5i3w:

Chlorine binding site 1 out of 1 in 5i3w

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Chlorine Binding Sites List in 5i3w

Chlorine binding site 1 out of 1 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Inhibitor 2 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl406 b:32.2 occ:1.00	CL1	A:68L406	0.0	32.2	1.0
	C23	A:68L406	1.7	23.7	1.0
	C22	A:68L406	2.7	22.0	1.0
	C24	A:68L406	2.8	22.0	1.0
	O	A:HOH644	3.4	31.9	1.0
	OG1	A:THR232	3.5	22.1	1.0
	CB	A:ALA335	3.6	18.2	1.0
	O	A:HOH606	3.6	29.3	1.0
	CA	A:GLY13	3.9	21.9	1.0
	N5	A:68L406	3.9	20.6	1.0
	CA	A:THR232	4.0	19.5	1.0
	O	A:HOH650	4.0	37.4	1.0
	C25	A:68L406	4.0	21.6	1.0
	N	A:GLY13	4.1	22.6	1.0
	N	A:THR232	4.2	19.4	1.0
	O	A:THR231	4.3	18.3	1.0
	CB	A:THR232	4.3	20.1	1.0
	C	A:THR231	4.4	19.6	1.0
	CE1	A:TYR14	4.4	19.0	1.0
	C21	A:68L406	4.5	20.8	1.0
	O	A:SER229	4.5	14.9	1.0
	CD1	A:TYR14	4.6	18.6	1.0
	CG2	A:THR232	4.8	20.2	1.0
	CA	A:ALA335	5.0	18.5	1.0
	O	A:HOH645	5.0	14.7	1.0

Reference:

J.B.Jordan, D.A.Whittington, M.D.Bartberger, E.A.Sickmier, K.Chen, Y.Cheng, T.Judd. Fragment-Linking Approach Using (19)F uc(Nmr) Spectroscopy to Obtain Highly Potent and Selective Inhibitors of Beta-Secretase. J.Med.Chem. V. 59 3732 2016.
ISSN: ISSN 0022-2623
PubMed: 26978477
DOI: 10.1021/ACS.JMEDCHEM.5B01917

Page generated: Sat Dec 12 11:49:51 2020

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