ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Mothers against decapentaplegic homolog

Intramolecular
Cysteine 119 and cysteine 131
Cysteine 74 and cysteine 131
Cysteine 74 and cysteine 119
Cysteine 99 and cysteine 131
Cysteine 99 and cysteine 119
A redox-regulated disulphide may form within Mothers against decapentaplegic homolog between cysteines 119 and 131 (149 and 161 respectively in this structure).

Details

Redox score ?
75
PDB code
6h3r
Structure name
crystal structure of smad2 without exon -mh1 bound to the cagac site
Structure deposition date
2018-07-19
Thiol separation (Å)
4
Half-sphere exposure sum ?
74
Minimum pKa ?
7
% buried
80
Peptide accession
B7Z5N5
Residue number A
119
Residue number B
131
Peptide name
Mothers against decapentaplegic homolog

Ligandability

Cysteine 119 of Mothers against decapentaplegic homolog

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 131 of Mothers against decapentaplegic homolog

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 Mothers against decapentaplegic homolog between cysteines 74 and 131 (74 and 161 respectively in this structure).

Details

Redox score ?
74
PDB code
6h3r
Structure name
crystal structure of smad2 without exon -mh1 bound to the cagac site
Structure deposition date
2018-07-19
Thiol separation (Å)
4
Half-sphere exposure sum ?
79
Minimum pKa ?
8
% buried
nan
Peptide accession
B7Z5N5
Residue number A
74
Residue number B
131
Peptide name
Mothers against decapentaplegic homolog

Ligandability

Cysteine 74 of Mothers against decapentaplegic homolog

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 131 of Mothers against decapentaplegic homolog

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 Mothers against decapentaplegic homolog between cysteines 74 and 119 (74 and 149 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
57
PDB code
6h3r
Structure name
crystal structure of smad2 without exon -mh1 bound to the cagac site
Structure deposition date
2018-07-19
Thiol separation (Å)
4
Half-sphere exposure sum ?
66
Minimum pKa ?
19
% buried
nan
Peptide accession
B7Z5N5
Residue number A
74
Residue number B
119
Peptide name
Mothers against decapentaplegic homolog

Ligandability

Cysteine 74 of Mothers against decapentaplegic homolog

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 119 of Mothers against decapentaplegic homolog

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 Mothers against decapentaplegic homolog between cysteines 99 and 131 (99 and 161 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
6h3r
Structure name
crystal structure of smad2 without exon -mh1 bound to the cagac site
Structure deposition date
2018-07-19
Thiol separation (Å)
9
Half-sphere exposure sum ?
80
Minimum pKa ?
8
% buried
96
Peptide accession
B7Z5N5
Residue number A
99
Residue number B
131
Peptide name
Mothers against decapentaplegic homolog

Ligandability

Cysteine 99 of Mothers against decapentaplegic homolog

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 131 of Mothers against decapentaplegic homolog

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 Mothers against decapentaplegic homolog between cysteines 99 and 119 (99 and 149 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
32
PDB code
6h3r
Structure name
crystal structure of smad2 without exon -mh1 bound to the cagac site
Structure deposition date
2018-07-19
Thiol separation (Å)
9
Half-sphere exposure sum ?
70
Minimum pKa ?
13
% buried
86
Peptide accession
B7Z5N5
Residue number A
99
Residue number B
119
Peptide name
Mothers against decapentaplegic homolog

Ligandability

Cysteine 99 of Mothers against decapentaplegic homolog

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 119 of Mothers against decapentaplegic homolog

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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