Sodium in PDB 4b05: Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease

Enzymatic activity of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease

All present enzymatic activity of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease:
3.4.23.46;

Protein crystallography data

The structure of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease, PDB code: 4b05 was solved by F.Jeppsson, S.Eketjall, J.Janson, S.Karlstrom, S.Gustavsson, L.L.Olsson, A.C.Radesater, B.Ploeger, G.Cebers, K.Kolmodin, B.M.Swahn, S.Von Berg, T.Bueters, J.Falting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	26.33 / 1.80
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	47.529, 76.533, 104.161, 90.00, 90.00, 90.00
*R / R_free (%)*	17.8 / 21.5

Other elements in 4b05:

The structure of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Sodium Binding Sites:

The binding sites of Sodium atom in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease (pdb code 4b05). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease, PDB code: 4b05:

Sodium binding site 1 out of 1 in 4b05

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Sodium Binding Sites List in 4b05

Sodium binding site 1 out of 1 in the Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease

Mono view

Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Preclinical Characterization of AZD3839, A Novel Clinical Candidate BACE1 Inhibitor For the Treatment of Alzheimer Disease within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Na1390 b:49.2 occ:1.00	O	A:HOH2160	2.4	40.8	1.0
	O	A:HOH2162	2.4	50.6	1.0
	O	A:HOH2159	2.5	40.6	1.0
	O	A:THR144	2.8	28.8	1.0
	O	A:VAL141	2.8	23.1	1.0
	O	A:HOH2070	3.8	53.9	1.0
	C	A:THR144	4.0	28.0	1.0
	C	A:VAL141	4.0	23.9	1.0
	CA	A:HIS145	4.3	28.9	1.0
	CG1	A:VAL141	4.4	20.5	1.0
	O	A:LYS142	4.6	24.7	1.0
	N	A:HIS145	4.6	26.6	1.0
	ND1	A:HIS145	4.7	38.0	1.0
	O	A:VAL146	4.8	24.4	1.0
	C	A:HIS145	4.8	32.8	1.0
	C	A:LYS142	4.8	26.3	1.0
	CA	A:VAL141	4.9	18.0	1.0
	N	A:LYS142	4.9	22.4	1.0
	CA	A:LYS142	4.9	23.1	1.0
	N	A:THR144	4.9	24.0	1.0

Reference:

F.Jeppsson, S.Eketjall, J.Janson, S.Karlstrom, S.Gustavsson, L.L.Olsson, A.C.Radesater, B.Ploeger, G.Cebers, K.Kolmodin, B.M.Swahn, S.Von Berg, T.Bueters, J.Falting. Discovery of AZD3839, A Potent and Selective BACE1 Inhibitor Clinical Candidate For the Treatment of Alzheimer Disease. J. Biol. Chem. V. 287 41245 2012.
ISSN: ESSN 1083-351X
PubMed: 23048024
DOI: 10.1074/JBC.M112.409110

Page generated: Tue Dec 15 06:33:21 2020

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