ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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5'-nucleotidase

Intramolecular
Cysteine 476 and cysteine 479
Cysteine 51 and cysteine 57
Cysteine 353 and cysteine 358
Cysteine 365 and cysteine 387
Cysteine 358 and cysteine 365
A redox-regulated disulphide may form within 5'-nucleotidase between cysteines 476 and 479.

Details

Redox score ?
87
PDB code
6s7h
Structure name
human cd73 (5'-nucleotidase) in complex with psb12489 (an aopcp derivative) in the closed state
Structure deposition date
2019-07-04
Thiol separation (Å)
2
Half-sphere exposure sum ?
39
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21589
Residue number A
476
Residue number B
479
Peptide name
5'-nucleotidase

Ligandability

Cysteine 476 of 5'-nucleotidase

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 479 of 5'-nucleotidase

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 5'-nucleotidase between cysteines 51 and 57.

Details

Redox score ?
85
PDB code
6hxw
Structure name
structure of human cd73 in complex with antibody iph53
Structure deposition date
2018-10-18
Thiol separation (Å)
2
Half-sphere exposure sum ?
56
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21589
Residue number A
51
Residue number B
57
Peptide name
5'-nucleotidase

Ligandability

Cysteine 51 of 5'-nucleotidase

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 57 of 5'-nucleotidase

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 5'-nucleotidase between cysteines 353 and 358.

Details

Redox score ?
81
PDB code
7jv8
Structure name
human cd73 (ecto 5'-nucleotidase) in complex with compound 35
Structure deposition date
2020-08-20
Thiol separation (Å)
2
Half-sphere exposure sum ?
81
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21589
Residue number A
353
Residue number B
358
Peptide name
5'-nucleotidase

Ligandability

Cysteine 353 of 5'-nucleotidase

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 358 of 5'-nucleotidase

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 5'-nucleotidase between cysteines 365 and 387.

Details

Redox score ?
80
PDB code
7qgl
Structure name
human cd73 (ecto 5'-nucleotidase) in complex with mrs4602 (a 3-methyl- cmpcp derivative, compound 21 in paper) in the open state
Structure deposition date
2021-12-08
Thiol separation (Å)
2
Half-sphere exposure sum ?
83
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21589
Residue number A
365
Residue number B
387
Peptide name
5'-nucleotidase

Ligandability

Cysteine 365 of 5'-nucleotidase

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 387 of 5'-nucleotidase

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 5'-nucleotidase between cysteines 358 and 365. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
35
PDB code
7qgm
Structure name
human cd73 (ecto 5'-nucleotidase) in complex with mrs4598 (a 3-methyl- cmpcp derivative, compound 16 in paper) in the open state
Structure deposition date
2021-12-08
Thiol separation (Å)
10
Half-sphere exposure sum ?
81
Minimum pKa ?
nan
% buried
nan
Peptide accession
P21589
Residue number A
358
Residue number B
365
Peptide name
5'-nucleotidase

Ligandability

Cysteine 358 of 5'-nucleotidase

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 365 of 5'-nucleotidase

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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