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a tool for identifying drug-targetable redox-active disulphides

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Palmitoleoyl-protein carboxylesterase NOTUM

Intramolecular
Cysteine 413 and cysteine 330
Cysteine 279 and cysteine 285
Cysteine 413 and cysteine 432
Cysteine 130 and cysteine 136
Cysteine 440 and cysteine 445
Cysteine 386 and cysteine 449
Cysteine 306 and cysteine 318
Cysteine 101 and cysteine 183
Cysteine 445 and cysteine 449
Cysteine 386 and cysteine 445
More...
Cysteine 440 and cysteine 449
Cysteine 386 and cysteine 440
Cysteine 279 and cysteine 279
A redox-regulated disulphide may form within Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 413 and 330 (413 and 432 respectively in this structure).

Details

Redox score ?
87
PDB code
4uzl
Structure name
structure of the wnt deacylase notum - crystal form i myristoleate complex - 2
Structure deposition date
2014-09-05
Thiol separation (Å)
2
Half-sphere exposure sum ?
nan
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
413
Residue number B
330
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 413 of Palmitoleoyl-protein carboxylesterase NOTUM

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 330 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 279 and 285.

Details

Redox score ?
85
PDB code
8bsz
Structure name
notum inhibitor aruk3005522
Structure deposition date
2022-11-27
Thiol separation (Å)
3
Half-sphere exposure sum ?
38
Minimum pKa ?
9
% buried
21
Peptide accession
Q6P988
Residue number A
279
Residue number B
285
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 279 of Palmitoleoyl-protein carboxylesterase NOTUM

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 285 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 413 and 432.

Details

Redox score ?
83
PDB code
7bnl
Structure name
notum aruk3003710
Structure deposition date
2021-01-22
Thiol separation (Å)
2
Half-sphere exposure sum ?
54
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
413
Residue number B
432
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 413 of Palmitoleoyl-protein carboxylesterase NOTUM

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 432 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 130 and 136.

Details

Redox score ?
83
PDB code
7b89
Structure name
notum-fragment077
Structure deposition date
2020-12-12
Thiol separation (Å)
2
Half-sphere exposure sum ?
72
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
130
Residue number B
136
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 130 of Palmitoleoyl-protein carboxylesterase NOTUM

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 136 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 440 and 445.

Details

Redox score ?
83
PDB code
4uyz
Structure name
structure of the wnt deacylase notum - crystal form ii - 2
Structure deposition date
2014-09-03
Thiol separation (Å)
2
Half-sphere exposure sum ?
56
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
440
Residue number B
445
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 440 of Palmitoleoyl-protein carboxylesterase NOTUM

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 445 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 386 and 449.

Details

Redox score ?
82
PDB code
4uyz
Structure name
structure of the wnt deacylase notum - crystal form ii - 2
Structure deposition date
2014-09-03
Thiol separation (Å)
2
Half-sphere exposure sum ?
68
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
386
Residue number B
449
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 386 of Palmitoleoyl-protein carboxylesterase NOTUM

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 449 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 306 and 318.

Details

Redox score ?
82
PDB code
7bc9
Structure name
notum fragment 690
Structure deposition date
2020-12-18
Thiol separation (Å)
2
Half-sphere exposure sum ?
71
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
306
Residue number B
318
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 306 of Palmitoleoyl-protein carboxylesterase NOTUM

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 318 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 101 and 183.

Details

Redox score ?
77
PDB code
7bnf
Structure name
notum cotinine
Structure deposition date
2021-01-22
Thiol separation (Å)
2
Half-sphere exposure sum ?
97
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
101
Residue number B
183
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 101 of Palmitoleoyl-protein carboxylesterase NOTUM

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 183 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 445 and 449. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
55
PDB code
4uyz
Structure name
structure of the wnt deacylase notum - crystal form ii - 2
Structure deposition date
2014-09-03
Thiol separation (Å)
7
Half-sphere exposure sum ?
63
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
445
Residue number B
449
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 445 of Palmitoleoyl-protein carboxylesterase NOTUM

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 449 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 386 and 445. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
49
PDB code
7bd9
Structure name
notum fragment 886
Structure deposition date
2020-12-21
Thiol separation (Å)
8
Half-sphere exposure sum ?
56
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
386
Residue number B
445
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 386 of Palmitoleoyl-protein carboxylesterase NOTUM

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 445 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 440 and 449. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
48
PDB code
4uyz
Structure name
structure of the wnt deacylase notum - crystal form ii - 2
Structure deposition date
2014-09-03
Thiol separation (Å)
8
Half-sphere exposure sum ?
61
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
440
Residue number B
449
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 440 of Palmitoleoyl-protein carboxylesterase NOTUM

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 449 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 386 and 440. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
4uyz
Structure name
structure of the wnt deacylase notum - crystal form ii - 2
Structure deposition date
2014-09-03
Thiol separation (Å)
9
Half-sphere exposure sum ?
62
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
386
Residue number B
440
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 386 of Palmitoleoyl-protein carboxylesterase NOTUM

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 440 of Palmitoleoyl-protein carboxylesterase NOTUM

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 Palmitoleoyl-protein carboxylesterase NOTUM between cysteines 279 and 279 (279 and 285 respectively in this structure).

Details

Redox score ?
nan
PDB code
8bsp
Structure name
notum inhibitor aruk3006560
Structure deposition date
2022-11-26
Thiol separation (Å)
2
Half-sphere exposure sum ?
nan
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q6P988
Residue number A
279
Residue number B
279
Peptide name
Palmitoleoyl-protein carboxylesterase NOTUM

Ligandability

Cysteine 279 of Palmitoleoyl-protein carboxylesterase NOTUM

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 279 of Palmitoleoyl-protein carboxylesterase NOTUM

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 279 in protein A could not be asigned to a Uniprot residue.
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