ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Melatonin receptor type 1A

Intramolecular
Cysteine 100 and cysteine 177
Cysteine 127 and cysteine 206
Cysteine 127 and cysteine 130
Cysteine 250 and cysteine 289
Cysteine 130 and cysteine 206
Cysteine 250 and cysteine 1188
A redox-regulated disulphide may form within Melatonin receptor type 1A between cysteines 100 and 177.

Details

Redox score ?
82
PDB code
6me3
Structure name
xfel crystal structure of human melatonin receptor mt1 in complex with 2-phenylmelatonin
Structure deposition date
2018-09-05
Thiol separation (Å)
2
Half-sphere exposure sum ?
72
Minimum pKa ?
nan
% buried
nan
Peptide accession
P48039
Residue number A
100
Residue number B
177
Peptide name
Melatonin receptor type 1A

Ligandability

Cysteine 100 of Melatonin receptor type 1A

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 177 of Melatonin receptor type 1A

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 Melatonin receptor type 1A between cysteines 127 and 206. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
50
PDB code
7db6
Structure name
human melatonin receptor mt1 - gi1 complex
Structure deposition date
2020-10-19
Thiol separation (Å)
7
Half-sphere exposure sum ?
60
Minimum pKa ?
10
% buried
49
Peptide accession
P48039
Residue number A
127
Residue number B
206
Peptide name
Melatonin receptor type 1A

Ligandability

Cysteine 127 of Melatonin receptor type 1A

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 206 of Melatonin receptor type 1A

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 Melatonin receptor type 1A between cysteines 127 and 130. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
45
PDB code
7db6
Structure name
human melatonin receptor mt1 - gi1 complex
Structure deposition date
2020-10-19
Thiol separation (Å)
8
Half-sphere exposure sum ?
61
Minimum pKa ?
9
% buried
36
Peptide accession
P48039
Residue number A
127
Residue number B
130
Peptide name
Melatonin receptor type 1A

Ligandability

Cysteine 127 of Melatonin receptor type 1A

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 130 of Melatonin receptor type 1A

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 Melatonin receptor type 1A between cysteines 250 and 289. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
6ps8
Structure name
xfel mt1r structure by ligand exchange from agomelatine to 2- phenylmelatonin
Structure deposition date
2019-07-12
Thiol separation (Å)
9
Half-sphere exposure sum ?
70
Minimum pKa ?
11
% buried
64
Peptide accession
P48039
Residue number A
250
Residue number B
289
Peptide name
Melatonin receptor type 1A

Ligandability

Cysteine 250 of Melatonin receptor type 1A

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 289 of Melatonin receptor type 1A

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 Melatonin receptor type 1A between cysteines 130 and 206. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
6me3
Structure name
xfel crystal structure of human melatonin receptor mt1 in complex with 2-phenylmelatonin
Structure deposition date
2018-09-05
Thiol separation (Å)
10
Half-sphere exposure sum ?
57
Minimum pKa ?
10
% buried
54
Peptide accession
P48039
Residue number A
130
Residue number B
206
Peptide name
Melatonin receptor type 1A

Ligandability

Cysteine 130 of Melatonin receptor type 1A

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 206 of Melatonin receptor type 1A

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 Melatonin receptor type 1A between cysteines 250 and 1188 (1133 and 1188 respectively in this structure).

Details

Redox score ?
nan
PDB code
6me2
Structure name
xfel crystal structure of human melatonin receptor mt1 in complex with ramelteon
Structure deposition date
2018-09-05
Thiol separation (Å)
10
Half-sphere exposure sum ?
75
Minimum pKa ?
12
% buried
81
Peptide accession
P48039
Residue number A
250
Residue number B
1188
Peptide name
Melatonin receptor type 1A

Ligandability

Cysteine 250 of Melatonin receptor type 1A

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 1188 of Melatonin receptor type 1A

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 1188 in protein B could not be asigned to a Uniprot residue.
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