Bromine in PDB 4joo: Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

Enzymatic activity of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

All present enzymatic activity of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors:
3.4.23.46;

Protein crystallography data

The structure of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4joo was solved by G.P.A.Vigers, D.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	29.18 / 1.80
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	75.400, 103.940, 99.620, 90.00, 90.00, 90.00
*R / R_free (%)*	18.7 / 21.8

Other elements in 4joo:

The structure of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors also contains other interesting chemical elements:

Nickel

(Ni)

2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors (pdb code 4joo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors, PDB code: 4joo:

Bromine binding site 1 out of 1 in 4joo

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Bromine Binding Sites List in 4joo

Bromine binding site 1 out of 1 in the Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br503 b:27.8 occ:1.00	BR1	A:1M4503	0.0	27.8	1.0
	C5	A:1M4503	1.9	24.1	1.0
	C6	A:1M4503	2.9	21.9	1.0
	C4	A:1M4503	2.9	23.1	1.0
	O	A:HOH740	3.6	38.7	1.0
	CD1	A:ILE158	4.0	25.7	1.0
	CD2	A:LEU78	4.0	16.3	1.0
	O	A:GLY278	4.0	13.8	1.0
	CZ2	A:TRP163	4.2	18.2	1.0
	C3	A:1M4503	4.2	22.7	1.0
	C1	A:1M4503	4.2	20.4	1.0
	O	A:HOH826	4.5	24.8	1.0
	O	A:GLN60	4.5	22.4	1.0
	CD1	A:LEU78	4.6	16.3	1.0
	C2	A:1M4503	4.7	21.3	1.0
	O	A:HOH855	4.9	37.6	1.0
	CH2	A:TRP163	4.9	18.5	1.0
	C	A:GLY278	4.9	13.8	1.0
	CG	A:LEU78	5.0	15.5	1.0
	C	A:GLN60	5.0	21.1	1.0

Reference:

K.W.Hunt, A.W.Cook, R.J.Watts, C.T.Clark, G.Vigers, D.Smith, A.T.Metcalf, I.W.Gunawardana, M.Burkard, A.A.Cox, M.K.Geck Do, D.Dutcher, A.A.Thomas, S.Rana, N.C.Kallan, R.K.Delisle, J.P.Rizzi, K.Regal, D.Sammond, R.Groneberg, M.Siu, H.Purkey, J.P.Lyssikatos, A.Marlow, X.Liu, T.P.Tang. Spirocyclic Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: From Hit to Lowering of Cerebrospinal Fluid (Csf) Amyloid Beta in A Higher Species. J.Med.Chem. V. 56 3379 2013.
ISSN: ISSN 0022-2623
PubMed: 23537249
DOI: 10.1021/JM4002154

Page generated: Wed Jul 10 21:40:08 2024

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