Chlorine in PDB 6jsz: BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide

Enzymatic activity of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide

All present enzymatic activity of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide:
3.4.23.45;

Protein crystallography data

The structure of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jsz was solved by K.Fujimoto, E.Matsuoka, N.Asada, G.Tadano, T.Yamamoto, K.Nakahara, K.Fuchino, H.Ito, N.Kanegawa, D.Moechars, H.J.M.Gijsen, K.I.Kusakabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	61.51 / 1.53
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	63.542, 74.467, 109.135, 90.00, 90.00, 90.00
*R / R_free (%)*	22.5 / 23.7

Other elements in 6jsz:

Fluorine

(F)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide (pdb code 6jsz). 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 BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide, PDB code: 6jsz:

Chlorine binding site 1 out of 1 in 6jsz

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Chlorine Binding Sites List in 6jsz

Chlorine binding site 1 out of 1 in the BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of BACE2 Xaperone Complex with N-{3-[(5R)-3-Amino-5-Methyl-9,9-Dioxo-2, 9LAMBDA6-Dithia-4-Azaspiro[5.5]Undec-3-En-5-Yl]-4-Fluorophenyl}-5- (Fluoromethoxy)Pyrazine-2-Carboxamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl402 b:26.2 occ:1.00	ND2	A:ASN114	3.0	18.1	1.0
	O	D:HOH301	3.1	30.2	1.0
	O	D:HOH374	3.1	34.3	1.0
	N	D:ILE192	3.3	18.5	1.0
	N	A:GLU150	3.5	19.5	1.0
	NZ	A:LYS79	3.6	24.4	1.0
	OD1	A:ASN114	3.7	20.4	1.0
	CB	A:GLU150	3.7	18.6	1.0
	CG	A:ASN114	3.8	18.6	1.0
	CA	D:ALA191	3.8	18.8	1.0
	O	A:SER148	3.9	22.8	1.0
	O	D:SER190	4.0	20.7	1.0
	C	D:ALA191	4.1	18.6	1.0
	CG1	D:ILE192	4.1	19.0	1.0
	CB	D:ILE192	4.1	18.6	1.0
	CA	A:GLU150	4.2	18.5	1.0
	CA	D:ILE192	4.3	18.6	1.0
	CA	A:LEU149	4.3	20.9	1.0
	C	A:LEU149	4.4	20.1	1.0
	CD1	D:ILE192	4.4	19.9	1.0
	CD1	A:LEU149	4.4	24.0	1.0
	CB	D:ALA191	4.5	19.6	1.0
	CE	A:LYS79	4.6	27.3	1.0
	O	D:ILE192	4.7	20.9	1.0
	N	D:ALA191	4.8	18.9	1.0
	C	D:SER190	4.8	19.4	1.0
	C	A:SER148	4.9	22.3	1.0

Reference:

K.Fujimoto, E.Matsuoka, N.Asada, G.Tadano, T.Yamamoto, K.Nakahara, K.Fuchino, H.Ito, N.Kanegawa, D.Moechars, H.J.M.Gijsen, K.I.Kusakabe. Structure-Based Design of Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity Over BACE2. J.Med.Chem. V. 62 5080 2019.
ISSN: ISSN 0022-2623
PubMed: 31021626
DOI: 10.1021/ACS.JMEDCHEM.9B00309

Page generated: Sun Jul 28 02:18:20 2024

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