ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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Pantothenate kinase 1

Intramolecular
Cysteine 448 and cysteine 453
Cysteine 447 and cysteine 453
Cysteine 447 and cysteine 448
Cysteine 337 and cysteine 366
Cysteine 385 and cysteine 403
A redox-regulated disulphide may form within Pantothenate kinase 1 between cysteines 448 and 453.

Details

Redox score ?
77
PDB code
2i7n
Structure name
crystal structure of human pank1 alpha: the catalytic core domain in complex with accoa
Structure deposition date
2006-08-31
Thiol separation (Å)
4
Half-sphere exposure sum ?
62
Minimum pKa ?
6
% buried
48
Peptide accession
Q8TE04
Residue number A
448
Residue number B
453
Peptide name
Pantothenate kinase 1

Ligandability

Cysteine 448 of Pantothenate kinase 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 453 of Pantothenate kinase 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 Pantothenate kinase 1 between cysteines 447 and 453.

Details

Redox score ?
71
PDB code
2i7n
Structure name
crystal structure of human pank1 alpha: the catalytic core domain in complex with accoa
Structure deposition date
2006-08-31
Thiol separation (Å)
5
Half-sphere exposure sum ?
69
Minimum pKa ?
6
% buried
70
Peptide accession
Q8TE04
Residue number A
447
Residue number B
453
Peptide name
Pantothenate kinase 1

Ligandability

Cysteine 447 of Pantothenate kinase 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 453 of Pantothenate kinase 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 Pantothenate kinase 1 between cysteines 447 and 448. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
51
PDB code
3smp
Structure name
monoclinic crystal structure of human pantothenate kinase 1 alpha
Structure deposition date
2011-06-28
Thiol separation (Å)
7
Half-sphere exposure sum ?
83
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q8TE04
Residue number A
447
Residue number B
448
Peptide name
Pantothenate kinase 1

Ligandability

Cysteine 447 of Pantothenate kinase 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 448 of Pantothenate kinase 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 Pantothenate kinase 1 between cysteines 337 and 366. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
45
PDB code
3smp
Structure name
monoclinic crystal structure of human pantothenate kinase 1 alpha
Structure deposition date
2011-06-28
Thiol separation (Å)
8
Half-sphere exposure sum ?
72
Minimum pKa ?
nan
% buried
nan
Peptide accession
Q8TE04
Residue number A
337
Residue number B
366
Peptide name
Pantothenate kinase 1

Ligandability

Cysteine 337 of Pantothenate kinase 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 366 of Pantothenate kinase 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 Pantothenate kinase 1 between cysteines 385 and 403. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
45
PDB code
2i7n
Structure name
crystal structure of human pank1 alpha: the catalytic core domain in complex with accoa
Structure deposition date
2006-08-31
Thiol separation (Å)
9
Half-sphere exposure sum ?
59
Minimum pKa ?
10
% buried
40
Peptide accession
Q8TE04
Residue number A
385
Residue number B
403
Peptide name
Pantothenate kinase 1

Ligandability

Cysteine 385 of Pantothenate kinase 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 403 of Pantothenate kinase 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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