ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Hepatic sodium/bile acid cotransporter

Intramolecular
Cysteine 96 and cysteine 266
Cysteine 125 and cysteine 129
Cysteine 44 and cysteine 170
Cysteine 96 and cysteine 98
Cysteine 98 and cysteine 266
A redox-regulated disulphide may form within Hepatic sodium/bile acid cotransporter between cysteines 96 and 266.

Details

Redox score ?
69
PDB code
7vag
Structure name
cryo-em structure of human ntcp complexed with yn69202fab in the presence of myristoylated pres1 peptide
Structure deposition date
2021-08-29
Thiol separation (Å)
4
Half-sphere exposure sum ?
83
Minimum pKa ?
9
% buried
98
Peptide accession
Q14973
Residue number A
96
Residue number B
266
Peptide name
Hepatic sodium/bile acid cotransporter

Ligandability

Cysteine 96 of Hepatic sodium/bile acid cotransporter

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 266 of Hepatic sodium/bile acid cotransporter

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 Hepatic sodium/bile acid cotransporter between cysteines 125 and 129. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
51
PDB code
7fci
Structure name
human ntcp in complex with yn69083 fab
Structure deposition date
2021-07-14
Thiol separation (Å)
7
Half-sphere exposure sum ?
65
Minimum pKa ?
10
% buried
33
Peptide accession
Q14973
Residue number A
125
Residue number B
129
Peptide name
Hepatic sodium/bile acid cotransporter

Ligandability

Cysteine 125 of Hepatic sodium/bile acid cotransporter

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 129 of Hepatic sodium/bile acid cotransporter

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 Hepatic sodium/bile acid cotransporter between cysteines 44 and 170. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
7fci
Structure name
human ntcp in complex with yn69083 fab
Structure deposition date
2021-07-14
Thiol separation (Å)
9
Half-sphere exposure sum ?
70
Minimum pKa ?
10
% buried
54
Peptide accession
Q14973
Residue number A
44
Residue number B
170
Peptide name
Hepatic sodium/bile acid cotransporter

Ligandability

Cysteine 44 of Hepatic sodium/bile acid cotransporter

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 170 of Hepatic sodium/bile acid cotransporter

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 Hepatic sodium/bile acid cotransporter between cysteines 96 and 98. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
41
PDB code
7pqg
Structure name
structure of thermostabilised human ntcp in complex with nanobody 87
Structure deposition date
2021-09-21
Thiol separation (Å)
8
Half-sphere exposure sum ?
93
Minimum pKa ?
9
% buried
100
Peptide accession
Q14973
Residue number A
96
Residue number B
98
Peptide name
Hepatic sodium/bile acid cotransporter

Ligandability

Cysteine 96 of Hepatic sodium/bile acid cotransporter

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 98 of Hepatic sodium/bile acid cotransporter

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 Hepatic sodium/bile acid cotransporter between cysteines 98 and 266. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
7pqq
Structure name
structure of thermostabilised human ntcp in complex with megabody 91
Structure deposition date
2021-09-18
Thiol separation (Å)
10
Half-sphere exposure sum ?
87
Minimum pKa ?
9
% buried
100
Peptide accession
Q14973
Residue number A
98
Residue number B
266
Peptide name
Hepatic sodium/bile acid cotransporter

Ligandability

Cysteine 98 of Hepatic sodium/bile acid cotransporter

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 266 of Hepatic sodium/bile acid cotransporter

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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