ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Poly [ADP-ribose] polymerase 1

Intermolecular
Cysteine 845 and cysteine 1038 of Protein timeless homolog
Cysteine 845 and cysteine 845
Cysteine 24 and cysteine 24
Intramolecular
Cysteine 21 and cysteine 24
Cysteine 295 and cysteine 298
Cysteine 298 and cysteine 311 L
Cysteine 21 and cysteine 56
Cysteine 125 and cysteine 128
Cysteine 295 and cysteine 311 L
Cysteine 295 and cysteine 321
More...
Cysteine 298 and cysteine 321
Cysteine 125 and cysteine 162
Cysteine 24 and cysteine 56
Cysteine 311 and cysteine 321 L
Cysteine 128 and cysteine 162
A redox-regulated disulphide may form between cysteine 845 of Poly [ADP-ribose] polymerase 1 and cysteine 1038 of Protein timeless homolog (845 and 43 respectively in this structure).

Details

Redox score ?
82
PDB code
4xhu
Structure name
the complex structure of timeless_pab and parp-1_catalytic domain
Structure deposition date
2015-01-06
Thiol separation (Å)
2
Half-sphere exposure sum ?
60
Minimum pKa ?
nan
% buried
nan
Peptide A name
Poly [ADP-ribose] polymerase 1
Peptide B name
Protein timeless homolog
Peptide A accession
P09874
Peptide B accession
Q9UNS1
Peptide A residue number
845
Peptide B residue number
1038

Ligandability

Cysteine 845 of Poly [ADP-ribose] polymerase 1

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 1038 of Protein timeless homolog

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 between two units of Poly [ADP-ribose] polymerase 1 at cysteines 845 and 845.

Details

Redox score ?
79
PDB code
4uxb
Structure name
human artd1 (parp1) - catalytic domain in complex with inhibitor pj34
Structure deposition date
2014-08-21
Thiol separation (Å)
4
Half-sphere exposure sum ?
62
Minimum pKa ?
6
% buried
68
Peptide A name
Poly [ADP-ribose] polymerase 1
Peptide B name
Poly [ADP-ribose] polymerase 1
Peptide A accession
P09874
Peptide B accession
P09874
Peptide A residue number
845
Peptide B residue number
845

Ligandability

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 between two units of Poly [ADP-ribose] polymerase 1 at cysteines 24 and 24. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
43
PDB code
3oda
Structure name
human parp-1 zinc finger 1 (zn1) bound to dna
Structure deposition date
2010-08-11
Thiol separation (Å)
9
Half-sphere exposure sum ?
52
Minimum pKa ?
9
% buried
28
Peptide A name
Poly [ADP-ribose] polymerase 1
Peptide B name
Poly [ADP-ribose] polymerase 1
Peptide A accession
P09874
Peptide B accession
P09874
Peptide A residue number
24
Peptide B residue number
24

Ligandability

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 Poly [ADP-ribose] polymerase 1 between cysteines 21 and 24.

Details

Redox score ?
93
PDB code
7s68
Structure name
structure of human parp1 domains (zn1, zn3, wgr and hd) bound to a dna double strand break
Structure deposition date
2021-09-13
Thiol separation (Å)
3
Half-sphere exposure sum ?
43
Minimum pKa ?
5
% buried
10
Peptide accession
P09874
Residue number A
21
Residue number B
24
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 21 of Poly [ADP-ribose] polymerase 1

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 24 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 295 and 298.

Details

Redox score ?
92
PDB code
7s81
Structure name
structure of human parp1 domains (zn1, zn3, wgr, hd) bound to a dna double strand break
Structure deposition date
2021-09-17
Thiol separation (Å)
3
Half-sphere exposure sum ?
49
Minimum pKa ?
5
% buried
6
Peptide accession
P09874
Residue number A
295
Residue number B
298
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 295 of Poly [ADP-ribose] polymerase 1

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 298 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 298 and 311.

Details

Redox score ?
88
PDB code
7s68
Structure name
structure of human parp1 domains (zn1, zn3, wgr and hd) bound to a dna double strand break
Structure deposition date
2021-09-13
Thiol separation (Å)
3
Half-sphere exposure sum ?
52
Minimum pKa ?
8
% buried
20
Peptide accession
P09874
Residue number A
298
Residue number B
311
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 298 of Poly [ADP-ribose] polymerase 1

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 311 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 21 and 56.

Details

Redox score ?
87
PDB code
3oda
Structure name
human parp-1 zinc finger 1 (zn1) bound to dna
Structure deposition date
2010-08-11
Thiol separation (Å)
4
Half-sphere exposure sum ?
54
Minimum pKa ?
5
% buried
12
Peptide accession
P09874
Residue number A
21
Residue number B
56
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 21 of Poly [ADP-ribose] polymerase 1

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 56 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 125 and 128.

Details

Redox score ?
85
PDB code
4av1
Structure name
crystal structure of the human parp-1 dna binding domain in complex with dna
Structure deposition date
2012-05-23
Thiol separation (Å)
3
Half-sphere exposure sum ?
44
Minimum pKa ?
7
% buried
19
Peptide accession
P09874
Residue number A
125
Residue number B
128
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 125 of Poly [ADP-ribose] polymerase 1

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 128 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 295 and 311.

Details

Redox score ?
85
PDB code
4oqb
Structure name
structure of human parp-1 bound to a dna double strand break in complex with (2z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo- 2,3-dihydro-1-benzofuran-7-carboxamide
Structure deposition date
2014-02-07
Thiol separation (Å)
3
Half-sphere exposure sum ?
58
Minimum pKa ?
9
% buried
16
Peptide accession
P09874
Residue number A
295
Residue number B
311
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 295 of Poly [ADP-ribose] polymerase 1

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 311 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 295 and 321.

Details

Redox score ?
84
PDB code
7s81
Structure name
structure of human parp1 domains (zn1, zn3, wgr, hd) bound to a dna double strand break
Structure deposition date
2021-09-17
Thiol separation (Å)
4
Half-sphere exposure sum ?
59
Minimum pKa ?
5
% buried
14
Peptide accession
P09874
Residue number A
295
Residue number B
321
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 295 of Poly [ADP-ribose] polymerase 1

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 321 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 298 and 321.

Details

Redox score ?
83
PDB code
7s81
Structure name
structure of human parp1 domains (zn1, zn3, wgr, hd) bound to a dna double strand break
Structure deposition date
2021-09-17
Thiol separation (Å)
4
Half-sphere exposure sum ?
50
Minimum pKa ?
8
% buried
12
Peptide accession
P09874
Residue number A
298
Residue number B
321
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 298 of Poly [ADP-ribose] polymerase 1

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 321 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 125 and 162.

Details

Redox score ?
82
PDB code
3ode
Structure name
human parp-1 zinc finger 2 (zn2) bound to dna
Structure deposition date
2010-08-11
Thiol separation (Å)
4
Half-sphere exposure sum ?
55
Minimum pKa ?
7
% buried
23
Peptide accession
P09874
Residue number A
125
Residue number B
162
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 125 of Poly [ADP-ribose] polymerase 1

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 162 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 24 and 56.

Details

Redox score ?
80
PDB code
7s6m
Structure name
human parp1 deltav687-e688 bound to a dna double strand break
Structure deposition date
2021-09-14
Thiol separation (Å)
4
Half-sphere exposure sum ?
43
Minimum pKa ?
8
% buried
2
Peptide accession
P09874
Residue number A
24
Residue number B
56
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 24 of Poly [ADP-ribose] polymerase 1

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 56 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 311 and 321.

Details

Redox score ?
80
PDB code
4dqy
Structure name
structure of human parp-1 bound to a dna double strand break
Structure deposition date
2012-02-16
Thiol separation (Å)
3
Half-sphere exposure sum ?
61
Minimum pKa ?
10
% buried
24
Peptide accession
P09874
Residue number A
311
Residue number B
321
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 311 of Poly [ADP-ribose] polymerase 1

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 321 of Poly [ADP-ribose] polymerase 1

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 Poly [ADP-ribose] polymerase 1 between cysteines 128 and 162.

Details

Redox score ?
76
PDB code
3ode
Structure name
human parp-1 zinc finger 2 (zn2) bound to dna
Structure deposition date
2010-08-11
Thiol separation (Å)
4
Half-sphere exposure sum ?
45
Minimum pKa ?
9
% buried
6
Peptide accession
P09874
Residue number A
128
Residue number B
162
Peptide name
Poly [ADP-ribose] polymerase 1

Ligandability

Cysteine 128 of Poly [ADP-ribose] polymerase 1

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 162 of Poly [ADP-ribose] polymerase 1

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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