ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Sodium-dependent serotonin transporter

Intramolecular
Cysteine 200 and cysteine 209
Cysteine 147 and cysteine 166
Cysteine 166 and cysteine 473
Cysteine 166 and cysteine 588
Cysteine 522 and cysteine 540
A redox-regulated disulphide may form within Sodium-dependent serotonin transporter between cysteines 200 and 209.

Details

Redox score ?
87
PDB code
5i6x
Structure name
x-ray structure of the ts3 human serotonin transporter complexed with paroxetine at the central site
Structure deposition date
2016-02-16
Thiol separation (Å)
2
Half-sphere exposure sum ?
60
Minimum pKa ?
nan
% buried
nan
Peptide accession
P31645
Residue number A
200
Residue number B
209
Peptide name
Sodium-dependent serotonin transporter

Ligandability

Cysteine 200 of Sodium-dependent serotonin transporter

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 209 of Sodium-dependent serotonin transporter

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 Sodium-dependent serotonin transporter between cysteines 147 and 166. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
5i71
Structure name
x-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central site
Structure deposition date
2016-02-16
Thiol separation (Å)
7
Half-sphere exposure sum ?
86
Minimum pKa ?
12
% buried
96
Peptide accession
P31645
Residue number A
147
Residue number B
166
Peptide name
Sodium-dependent serotonin transporter

Ligandability

Cysteine 147 of Sodium-dependent serotonin transporter

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 166 of Sodium-dependent serotonin transporter

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 Sodium-dependent serotonin transporter between cysteines 166 and 473. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
6dzz
Structure name
cryo-em structure of the wild-type human serotonin transporter in complex with ibogaine and 15b8 fab in the inward conformation
Structure deposition date
2018-07-05
Thiol separation (Å)
8
Half-sphere exposure sum ?
69
Minimum pKa ?
10
% buried
72
Peptide accession
P31645
Residue number A
166
Residue number B
473
Peptide name
Sodium-dependent serotonin transporter

Ligandability

Cysteine 166 of Sodium-dependent serotonin transporter

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 473 of Sodium-dependent serotonin transporter

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 Sodium-dependent serotonin transporter between cysteines 166 and 588. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
39
PDB code
5i6x
Structure name
x-ray structure of the ts3 human serotonin transporter complexed with paroxetine at the central site
Structure deposition date
2016-02-16
Thiol separation (Å)
9
Half-sphere exposure sum ?
64
Minimum pKa ?
11
% buried
75
Peptide accession
P31645
Residue number A
166
Residue number B
588
Peptide name
Sodium-dependent serotonin transporter

Ligandability

Cysteine 166 of Sodium-dependent serotonin transporter

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 588 of Sodium-dependent serotonin transporter

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 Sodium-dependent serotonin transporter between cysteines 522 and 540. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
6dzw
Structure name
cryo-em structure of the ts2-inactive human serotonin transporter in complex with paroxetine and 15b8 fab and 8b6 scfv
Structure deposition date
2018-07-05
Thiol separation (Å)
10
Half-sphere exposure sum ?
56
Minimum pKa ?
10
% buried
46
Peptide accession
P31645
Residue number A
522
Residue number B
540
Peptide name
Sodium-dependent serotonin transporter

Ligandability

Cysteine 522 of Sodium-dependent serotonin transporter

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 540 of Sodium-dependent serotonin transporter

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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