ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Ribonucleoside-diphosphate reductase large subunit

Intramolecular
Cysteine 218 and cysteine 429 L
Cysteine 218 and cysteine 444
Cysteine 352 and cysteine 356 L
Cysteine 218 and cysteine 425 L
Cysteine 254 and cysteine 425 L
Cysteine 429 and cysteine 444 L
Cysteine 411 and cysteine 425 L
Cysteine 425 and cysteine 444 L
A redox-regulated disulphide may form within Ribonucleoside-diphosphate reductase large subunit between cysteines 218 and 429.

Details

Redox score ?
71
PDB code
4x3v
Structure name
crystal structure of human ribonucleotide reductase 1 bound to inhibitor
Structure deposition date
2014-12-01
Thiol separation (Å)
4
Half-sphere exposure sum ?
92
Minimum pKa ?
4
% buried
100
Peptide accession
P23921
Residue number A
218
Residue number B
429
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 218 of Ribonucleoside-diphosphate reductase large subunit

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 429 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ribonucleoside-diphosphate reductase large subunit between cysteines 218 and 444.

Details

Redox score ?
65
PDB code
6l3r
Structure name
crystal structure of ribonucleotide reductase r1 subunit, rrm1 in complex with 4-bromo-n-((1s,2r)-2-(naphthalen-1-yl)-1-(5-oxo-4,5- dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
Structure deposition date
2019-10-15
Thiol separation (Å)
3
Half-sphere exposure sum ?
104
Minimum pKa ?
10
% buried
100
Peptide accession
P23921
Residue number A
218
Residue number B
444
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 218 of Ribonucleoside-diphosphate reductase large subunit

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 444 of Ribonucleoside-diphosphate reductase large subunit

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 Ribonucleoside-diphosphate reductase large subunit between cysteines 352 and 356. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
53
PDB code
6lkm
Structure name
crystal structure of ribonucleotide reductase r1 subunit, rrm1 in complex with 5-chloro-n-((1s,2r)-2-(6-fluoro-2,3-dimethylphenyl)-1- (5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro- 2h-benzo[b][1,4]oxazine-8-sulfonamide
Structure deposition date
2019-12-19
Thiol separation (Å)
7
Half-sphere exposure sum ?
69
Minimum pKa ?
9
% buried
64
Peptide accession
P23921
Residue number A
352
Residue number B
356
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 352 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 356 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ribonucleoside-diphosphate reductase large subunit between cysteines 218 and 425. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
33
PDB code
5tus
Structure name
potent competitive inhibition of human ribonucleotide reductase by a novel non-nucleoside small molecule
Structure deposition date
2016-11-07
Thiol separation (Å)
9
Half-sphere exposure sum ?
97
Minimum pKa ?
8
% buried
100
Peptide accession
P23921
Residue number A
218
Residue number B
425
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 218 of Ribonucleoside-diphosphate reductase large subunit

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 425 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ribonucleoside-diphosphate reductase large subunit between cysteines 254 and 425. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
29
PDB code
4x3v
Structure name
crystal structure of human ribonucleotide reductase 1 bound to inhibitor
Structure deposition date
2014-12-01
Thiol separation (Å)
9
Half-sphere exposure sum ?
100
Minimum pKa ?
12
% buried
100
Peptide accession
P23921
Residue number A
254
Residue number B
425
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 254 of Ribonucleoside-diphosphate reductase large subunit

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 425 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ribonucleoside-diphosphate reductase large subunit between cysteines 429 and 444. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
26
PDB code
5tus
Structure name
potent competitive inhibition of human ribonucleotide reductase by a novel non-nucleoside small molecule
Structure deposition date
2016-11-07
Thiol separation (Å)
9
Half-sphere exposure sum ?
99
Minimum pKa ?
13
% buried
100
Peptide accession
P23921
Residue number A
429
Residue number B
444
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 429 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 444 of Ribonucleoside-diphosphate reductase large subunit

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 Ribonucleoside-diphosphate reductase large subunit between cysteines 411 and 425. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
24
PDB code
6lkm
Structure name
crystal structure of ribonucleotide reductase r1 subunit, rrm1 in complex with 5-chloro-n-((1s,2r)-2-(6-fluoro-2,3-dimethylphenyl)-1- (5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro- 2h-benzo[b][1,4]oxazine-8-sulfonamide
Structure deposition date
2019-12-19
Thiol separation (Å)
10
Half-sphere exposure sum ?
97
Minimum pKa ?
12
% buried
100
Peptide accession
P23921
Residue number A
411
Residue number B
425
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 411 of Ribonucleoside-diphosphate reductase large subunit

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 425 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

A redox-regulated disulphide may form within Ribonucleoside-diphosphate reductase large subunit between cysteines 425 and 444. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
24
PDB code
6l3r
Structure name
crystal structure of ribonucleotide reductase r1 subunit, rrm1 in complex with 4-bromo-n-((1s,2r)-2-(naphthalen-1-yl)-1-(5-oxo-4,5- dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide
Structure deposition date
2019-10-15
Thiol separation (Å)
10
Half-sphere exposure sum ?
107
Minimum pKa ?
12
% buried
100
Peptide accession
P23921
Residue number A
425
Residue number B
444
Peptide name
Ribonucleoside-diphosphate reductase large subunit

Ligandability

Cysteine 425 of Ribonucleoside-diphosphate reductase large subunit

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.

Ligandable in the dataset of Kuljanin et al.

Cysteine 444 of Ribonucleoside-diphosphate reductase large subunit

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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