ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

Home
About
List

Solute carrier family 12 member 2

Intramolecular
Cysteine 577 and cysteine 582
Cysteine 563 and cysteine 568
Cysteine 723 and cysteine 724
Cysteine 568 and cysteine 577
Cysteine 791 and cysteine 820
A redox-regulated disulphide may form within Solute carrier family 12 member 2 between cysteines 577 and 582.

Details

Redox score ?
78
PDB code
7sfl
Structure name
human nkcc1 state fu-ii
Structure deposition date
2021-10-04
Thiol separation (Å)
4
Half-sphere exposure sum ?
47
Minimum pKa ?
9
% buried
34
Peptide accession
P55011
Residue number A
577
Residue number B
582
Peptide name
Solute carrier family 12 member 2

Ligandability

Cysteine 577 of Solute carrier family 12 member 2

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 582 of Solute carrier family 12 member 2

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 Solute carrier family 12 member 2 between cysteines 563 and 568.

Details

Redox score ?
70
PDB code
7mxo
Structure name
cryo-em structure of human nkcc1
Structure deposition date
2021-05-19
Thiol separation (Å)
6
Half-sphere exposure sum ?
46
Minimum pKa ?
9
% buried
1
Peptide accession
P55011
Residue number A
563
Residue number B
568
Peptide name
Solute carrier family 12 member 2

Ligandability

Cysteine 563 of Solute carrier family 12 member 2

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 568 of Solute carrier family 12 member 2

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 Solute carrier family 12 member 2 between cysteines 723 and 724. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
49
PDB code
7s1y
Structure name
cryo-em structure of human nkcc1 k289na492e bound with bumetanide
Structure deposition date
2021-09-02
Thiol separation (Å)
7
Half-sphere exposure sum ?
71
Minimum pKa ?
11
% buried
86
Peptide accession
P55011
Residue number A
723
Residue number B
724
Peptide name
Solute carrier family 12 member 2

Ligandability

Cysteine 723 of Solute carrier family 12 member 2

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 724 of Solute carrier family 12 member 2

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 Solute carrier family 12 member 2 between cysteines 568 and 577. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
36
PDB code
7n3n
Structure name
cryo-em structure of human nkcc1 state fu-i
Structure deposition date
2021-06-01
Thiol separation (Å)
10
Half-sphere exposure sum ?
57
Minimum pKa ?
12
% buried
nan
Peptide accession
P55011
Residue number A
568
Residue number B
577
Peptide name
Solute carrier family 12 member 2

Ligandability

Cysteine 568 of Solute carrier family 12 member 2

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 577 of Solute carrier family 12 member 2

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 Solute carrier family 12 member 2 between cysteines 791 and 820. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
25
PDB code
7smp
Structure name
cryo-em structure of nkcc1 bu-i
Structure deposition date
2021-10-26
Thiol separation (Å)
10
Half-sphere exposure sum ?
91
Minimum pKa ?
12
% buried
100
Peptide accession
P55011
Residue number A
791
Residue number B
820
Peptide name
Solute carrier family 12 member 2

Ligandability

Cysteine 791 of Solute carrier family 12 member 2

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 820 of Solute carrier family 12 member 2

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.

If this tool was useful for finding a disulphide, please cite: