ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Beta-secretase 1

Intramolecular
Cysteine 330 and cysteine 380
Cysteine 216 and cysteine 420
Cysteine 278 and cysteine 443
A redox-regulated disulphide may form within Beta-secretase 1 between cysteines 330 and 380.

Details

Redox score ?
84
PDB code
5ezz
Structure name
crystal structure of bace-1 in complex with (4s)-4-[3-(5-chloro-3- pyridyl)phenyl]-4-[4-(difluoromethoxy)-3-methyl-phenyl]-5h-oxazol-2- amine
Structure deposition date
2015-11-27
Thiol separation (Å)
3
Half-sphere exposure sum ?
56
Minimum pKa ?
8
% buried
6
Peptide accession
P56817
Residue number A
330
Residue number B
380
Peptide name
Beta-secretase 1

Ligandability

Cysteine 330 of Beta-secretase 1

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 380 of Beta-secretase 1

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Beta-secretase 1 between cysteines 216 and 420 (155 and 359 respectively in this structure).

Details

Redox score ?
81
PDB code
4lxa
Structure name
crystal structure of human beta secretase in complex with compound 11a
Structure deposition date
2013-07-29
Thiol separation (Å)
2
Half-sphere exposure sum ?
75
Minimum pKa ?
nan
% buried
nan
Peptide accession
P56817
Residue number A
216
Residue number B
420
Peptide name
Beta-secretase 1

Ligandability

Cysteine 216 of Beta-secretase 1

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 420 of Beta-secretase 1

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Beta-secretase 1 between cysteines 278 and 443 (217 and 382 respectively in this structure).

Details

Redox score ?
71
PDB code
3skg
Structure name
crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with (2s)-2-((3r)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-n- ((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3- isoquinolinyl)ethyl)-4-phenylbutanamide
Structure deposition date
2011-06-22
Thiol separation (Å)
5
Half-sphere exposure sum ?
57
Minimum pKa ?
10
% buried
44
Peptide accession
P56817
Residue number A
278
Residue number B
443
Peptide name
Beta-secretase 1

Ligandability

Cysteine 278 of Beta-secretase 1

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

Cysteine 443 of Beta-secretase 1

Not ligandable in the dataset of Yang et al.

Not ligandable in the dataset of Yan et al.

Not ligandable in the dataset of Backus et al.

Not ligandable in the dataset of Vinogradova et al.

Not ligandable in the dataset of Cao et al.

Not ligandable in the dataset of Kuljanin et al.

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