a tool for identifying drug-targetable redox-active disulphides

Beta-adrenergic receptor kinase 1

Intermolecular

Cysteine 120 and cysteine 120

Intramolecular

Cysteine 251 and cysteine 256

Cysteine 619 and cysteine 634

Cysteine 208 and cysteine 221

A redox-regulated disulphide may form between two units of Beta-adrenergic receptor kinase 1 at cysteines 120 and 120.

Details

Redox score ?

82

PDB code

Structure name

g protein-coupled receptor kinase 2 (grk2)

Structure deposition date

2005-01-20

Thiol separation (Å)

4

Half-sphere exposure sum ?

42

Minimum pK_a ?

9

% buried

0

Peptide A name

Beta-adrenergic receptor kinase 1

Peptide B name

Beta-adrenergic receptor kinase 1

Peptide A accession

Peptide B accession

Peptide A residue number

120

Peptide B residue number

120

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 Beta-adrenergic receptor kinase 1 between cysteines 251 and 256.

Details

Redox score ?

67

PDB code

Structure name

crystal structure of g protein-coupled receptor kinase 2 in complex with galpha-q and gbetagamma subunits

Structure deposition date

2005-10-19

Thiol separation (Å)

5

Half-sphere exposure sum ?

71

Minimum pK_a ?

8

% buried

92

Peptide accession

Residue number A

251

Residue number B

256

Peptide name

Beta-adrenergic receptor kinase 1

Ligandability

Cysteine 251 of Beta-adrenergic receptor 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 256 of Beta-adrenergic receptor 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 Beta-adrenergic receptor kinase 1 between cysteines 619 and 634. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

45

PDB code

Structure name

human grk2 in complex with gbetagamma subunits and ccg222886 (14bd)

Structure deposition date

2017-01-23

Thiol separation (Å)

8

Half-sphere exposure sum ?

62

Minimum pK_a ?

10

% buried

68

Peptide accession

Residue number A

619

Residue number B

634

Peptide name

Beta-adrenergic receptor kinase 1

Ligandability

Cysteine 619 of Beta-adrenergic receptor 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 634 of Beta-adrenergic receptor 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 Beta-adrenergic receptor kinase 1 between cysteines 208 and 221. However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?

39

PDB code

Structure name

bovine grk2 in complex with gbetagamma subunits and ccg215022

Structure deposition date

2016-01-05

Thiol separation (Å)

9

Half-sphere exposure sum ?

69

Minimum pK_a ?

11

% buried

76

Peptide accession

Residue number A

208

Residue number B

221

Peptide name

Beta-adrenergic receptor kinase 1

Ligandability

Cysteine 208 of Beta-adrenergic receptor 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 221 of Beta-adrenergic receptor 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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