ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Nicastrin

Intramolecular
Cysteine 586 and cysteine 620
Cysteine 140 and cysteine 159
Cysteine 230 and cysteine 248
Cysteine 50 and cysteine 62
Cysteine 195 and cysteine 213
A redox-regulated disulphide may form within Nicastrin between cysteines 586 and 620.

Details

Redox score ?
84
PDB code
5fn4
Structure name
cryo-em structure of gamma secretase in class 2 of the apo- state ensemble
Structure deposition date
2015-11-10
Thiol separation (Å)
2
Half-sphere exposure sum ?
62
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q92542
Residue number A
586
Residue number B
620
Peptide name
Nicastrin

Ligandability

Cysteine 586 of Nicastrin

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 620 of Nicastrin

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 Nicastrin between cysteines 140 and 159.

Details

Redox score ?
84
PDB code
6lr4
Structure name
molecular basis for inhibition of human gamma-secretase by small molecule
Structure deposition date
2020-01-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
65
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q92542
Residue number A
140
Residue number B
159
Peptide name
Nicastrin

Ligandability

Cysteine 140 of Nicastrin

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 159 of Nicastrin

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 Nicastrin between cysteines 230 and 248.

Details

Redox score ?
83
PDB code
6iyc
Structure name
recognition of the amyloid precursor protein by human gamma-secretase
Structure deposition date
2018-12-14
Thiol separation (Å)
2
Half-sphere exposure sum ?
84
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q92542
Residue number A
230
Residue number B
248
Peptide name
Nicastrin

Ligandability

Cysteine 230 of Nicastrin

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 248 of Nicastrin

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 Nicastrin between cysteines 50 and 62.

Details

Redox score ?
80
PDB code
6lr4
Structure name
molecular basis for inhibition of human gamma-secretase by small molecule
Structure deposition date
2020-01-15
Thiol separation (Å)
2
Half-sphere exposure sum ?
82
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q92542
Residue number A
50
Residue number B
62
Peptide name
Nicastrin

Ligandability

Cysteine 50 of Nicastrin

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 62 of Nicastrin

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 Nicastrin between cysteines 195 and 213. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
56
PDB code
6iyc
Structure name
recognition of the amyloid precursor protein by human gamma-secretase
Structure deposition date
2018-12-14
Thiol separation (Å)
6
Half-sphere exposure sum ?
75
Minimum pKa ?
11
% buried
76
Peptide accession
Q92542
Residue number A
195
Residue number B
213
Peptide name
Nicastrin

Ligandability

Cysteine 195 of Nicastrin

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 213 of Nicastrin

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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