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a tool for identifying drug-targetable redox-active disulphides

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Mothers against decapentaplegic homolog 3

Intermolecular
Cysteine 338 and cysteine 783 of Zinc finger FYVE domain-containing protein 9
Cysteine 332 and cysteine 783 of Zinc finger FYVE domain-containing protein 9
Cysteine 421 and cysteine 523 of Mothers against decapentaplegic homolog 4
Cysteine 320 and cysteine 783 of Zinc finger FYVE domain-containing protein 9
Cysteine 394 and cysteine 421
Cysteine 307 and cysteine 783 of Zinc finger FYVE domain-containing protein 9
Intramolecular
Cysteine 64 and cysteine 109
Cysteine 109 and cysteine 121
Cysteine 64 and cysteine 121
Cysteine 320 and cysteine 332
More...
Cysteine 89 and cysteine 109
Cysteine 307 and cysteine 338
Cysteine 332 and cysteine 338
Cysteine 89 and cysteine 121
A redox-regulated disulphide may form between cysteine 338 of Mothers against decapentaplegic homolog 3 and cysteine 783 of Zinc finger FYVE domain-containing protein 9 (337 and 681 respectively in this structure).

Details

Redox score ?
63
PDB code
1mk2
Structure name
smad3 sbd complex
Structure deposition date
2002-08-28
Thiol separation (Å)
5
Half-sphere exposure sum ?
65
Minimum pKa ?
10
% buried
46
Peptide A name
Mothers against decapentaplegic homolog 3
Peptide B name
Zinc finger FYVE domain-containing protein 9
Peptide A accession
P84022
Peptide B accession
O95405
Peptide A residue number
338
Peptide B residue number
783

Ligandability

Cysteine 338 of Mothers against decapentaplegic homolog 3

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 783 of Zinc finger FYVE domain-containing protein 9

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 between cysteine 332 of Mothers against decapentaplegic homolog 3 and cysteine 783 of Zinc finger FYVE domain-containing protein 9 (331 and 681 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
48
PDB code
1mk2
Structure name
smad3 sbd complex
Structure deposition date
2002-08-28
Thiol separation (Å)
6
Half-sphere exposure sum ?
79
Minimum pKa ?
12
% buried
84
Peptide A name
Mothers against decapentaplegic homolog 3
Peptide B name
Zinc finger FYVE domain-containing protein 9
Peptide A accession
P84022
Peptide B accession
O95405
Peptide A residue number
332
Peptide B residue number
783

Ligandability

Cysteine 332 of Mothers against decapentaplegic homolog 3

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 783 of Zinc finger FYVE domain-containing protein 9

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 between cysteine 421 of Mothers against decapentaplegic homolog 3 and cysteine 523 of Mothers against decapentaplegic homolog 4. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
45
PDB code
1u7f
Structure name
crystal structure of the phosphorylated smad3/smad4 heterotrimeric complex
Structure deposition date
2004-08-03
Thiol separation (Å)
9
Half-sphere exposure sum ?
67
Minimum pKa ?
9
% buried
70
Peptide A name
Mothers against decapentaplegic homolog 3
Peptide B name
Mothers against decapentaplegic homolog 4
Peptide A accession
P84022
Peptide B accession
Q13485
Peptide A residue number
421
Peptide B residue number
523

Ligandability

Cysteine 421 of Mothers against decapentaplegic homolog 3

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 523 of Mothers against decapentaplegic homolog 4

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 between cysteine 320 of Mothers against decapentaplegic homolog 3 and cysteine 783 of Zinc finger FYVE domain-containing protein 9 (319 and 681 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
1mk2
Structure name
smad3 sbd complex
Structure deposition date
2002-08-28
Thiol separation (Å)
9
Half-sphere exposure sum ?
73
Minimum pKa ?
10
% buried
84
Peptide A name
Mothers against decapentaplegic homolog 3
Peptide B name
Zinc finger FYVE domain-containing protein 9
Peptide A accession
P84022
Peptide B accession
O95405
Peptide A residue number
320
Peptide B residue number
783

Ligandability

Cysteine 320 of Mothers against decapentaplegic homolog 3

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 783 of Zinc finger FYVE domain-containing protein 9

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 between two units of Mothers against decapentaplegic homolog 3 at cysteines 394 and 421. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
39
PDB code
1u7f
Structure name
crystal structure of the phosphorylated smad3/smad4 heterotrimeric complex
Structure deposition date
2004-08-03
Thiol separation (Å)
9
Half-sphere exposure sum ?
68
Minimum pKa ?
10
% buried
69
Peptide A name
Mothers against decapentaplegic homolog 3
Peptide B name
Mothers against decapentaplegic homolog 3
Peptide A accession
P84022
Peptide B accession
P84022
Peptide A residue number
394
Peptide B residue number
421

Ligandability

Cysteine 394 of Mothers against decapentaplegic homolog 3

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 421 of Mothers against decapentaplegic homolog 3

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 between cysteine 307 of Mothers against decapentaplegic homolog 3 and cysteine 783 of Zinc finger FYVE domain-containing protein 9 (306 and 681 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
34
PDB code
1mk2
Structure name
smad3 sbd complex
Structure deposition date
2002-08-28
Thiol separation (Å)
9
Half-sphere exposure sum ?
75
Minimum pKa ?
12
% buried
68
Peptide A name
Mothers against decapentaplegic homolog 3
Peptide B name
Zinc finger FYVE domain-containing protein 9
Peptide A accession
P84022
Peptide B accession
O95405
Peptide A residue number
307
Peptide B residue number
783

Ligandability

Cysteine 307 of Mothers against decapentaplegic homolog 3

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 783 of Zinc finger FYVE domain-containing protein 9

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 3 between cysteines 64 and 109.

Details

Redox score ?
80
PDB code
1mhd
Structure name
crystal structure of a smad mh1 domain bound to dna
Structure deposition date
1998-08-18
Thiol separation (Å)
3
Half-sphere exposure sum ?
64
Minimum pKa ?
11
% buried
nan
Peptide accession
P84022
Residue number A
64
Residue number B
109
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 64 of Mothers against decapentaplegic homolog 3

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 109 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 109 and 121.

Details

Redox score ?
77
PDB code
1mhd
Structure name
crystal structure of a smad mh1 domain bound to dna
Structure deposition date
1998-08-18
Thiol separation (Å)
3
Half-sphere exposure sum ?
70
Minimum pKa ?
12
% buried
nan
Peptide accession
P84022
Residue number A
109
Residue number B
121
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 109 of Mothers against decapentaplegic homolog 3

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 121 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 64 and 121.

Details

Redox score ?
73
PDB code
1mhd
Structure name
crystal structure of a smad mh1 domain bound to dna
Structure deposition date
1998-08-18
Thiol separation (Å)
3
Half-sphere exposure sum ?
77
Minimum pKa ?
11
% buried
nan
Peptide accession
P84022
Residue number A
64
Residue number B
121
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 64 of Mothers against decapentaplegic homolog 3

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 121 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 320 and 332 (319 and 331 respectively in this structure).

Details

Redox score ?
72
PDB code
1mjs
Structure name
mh2 domain of transcriptional factor smad3
Structure deposition date
2002-08-28
Thiol separation (Å)
4
Half-sphere exposure sum ?
62
Minimum pKa ?
9
% buried
32
Peptide accession
P84022
Residue number A
320
Residue number B
332
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 320 of Mothers against decapentaplegic homolog 3

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 332 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 89 and 109. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
53
PDB code
5od6
Structure name
crystal structure of smad3-mh1 bound to the ggcgc site
Structure deposition date
2017-07-04
Thiol separation (Å)
10
Half-sphere exposure sum ?
68
Minimum pKa ?
3
% buried
74
Peptide accession
P84022
Residue number A
89
Residue number B
109
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 89 of Mothers against decapentaplegic homolog 3

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 109 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 307 and 338 (306 and 337 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
46
PDB code
1mk2
Structure name
smad3 sbd complex
Structure deposition date
2002-08-28
Thiol separation (Å)
8
Half-sphere exposure sum ?
74
Minimum pKa ?
10
% buried
45
Peptide accession
P84022
Residue number A
307
Residue number B
338
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 307 of Mothers against decapentaplegic homolog 3

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 338 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 332 and 338. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
40
PDB code
1u7f
Structure name
crystal structure of the phosphorylated smad3/smad4 heterotrimeric complex
Structure deposition date
2004-08-03
Thiol separation (Å)
10
Half-sphere exposure sum ?
60
Minimum pKa ?
9
% buried
20
Peptide accession
P84022
Residue number A
332
Residue number B
338
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 332 of Mothers against decapentaplegic homolog 3

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 338 of Mothers against decapentaplegic homolog 3

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 3 between cysteines 89 and 121. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
34
PDB code
1mhd
Structure name
crystal structure of a smad mh1 domain bound to dna
Structure deposition date
1998-08-18
Thiol separation (Å)
9
Half-sphere exposure sum ?
77
Minimum pKa ?
12
% buried
nan
Peptide accession
P84022
Residue number A
89
Residue number B
121
Peptide name
Mothers against decapentaplegic homolog 3

Ligandability

Cysteine 89 of Mothers against decapentaplegic homolog 3

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 121 of Mothers against decapentaplegic homolog 3

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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