ReDisulphID

a tool for identifying drug-targetable redox-active disulphides

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NADP-dependent malic enzyme

Intermolecular
Cysteine 556 and cysteine 556
Intramolecular
Cysteine 415 and cysteine 420
Cysteine 240 and cysteine 264
Cysteine 264 and cysteine 468
Cysteine 188 and cysteine 240
A redox-regulated disulphide may form between two units of NADP-dependent malic enzyme at cysteines 556 and 556 (566 and 566 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
42
PDB code
7x12
Structure name
crystal structure of me1 in complex with nadph
Structure deposition date
2022-02-22
Thiol separation (Å)
9
Half-sphere exposure sum ?
46
Minimum pKa ?
11
% buried
62
Peptide A name
NADP-dependent malic enzyme
Peptide B name
NADP-dependent malic enzyme
Peptide A accession
P48163
Peptide B accession
P48163
Peptide A residue number
556
Peptide B residue number
556

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 NADP-dependent malic enzyme between cysteines 415 and 420 (425 and 430 respectively in this structure).

Details

Redox score ?
63
PDB code
3wja
Structure name
the crystal structure of human cytosolic nadp(+)-dependent malic enzyme in apo form
Structure deposition date
2013-10-08
Thiol separation (Å)
4
Half-sphere exposure sum ?
85
Minimum pKa ?
9
% buried
96
Peptide accession
P48163
Residue number A
415
Residue number B
420
Peptide name
NADP-dependent malic enzyme

Ligandability

Cysteine 415 of NADP-dependent malic enzyme

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 420 of NADP-dependent malic enzyme

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 NADP-dependent malic enzyme between cysteines 240 and 264 (250 and 274 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
38
PDB code
3wja
Structure name
the crystal structure of human cytosolic nadp(+)-dependent malic enzyme in apo form
Structure deposition date
2013-10-08
Thiol separation (Å)
8
Half-sphere exposure sum ?
76
Minimum pKa ?
12
% buried
100
Peptide accession
P48163
Residue number A
240
Residue number B
264
Peptide name
NADP-dependent malic enzyme

Ligandability

Cysteine 240 of NADP-dependent malic enzyme

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 264 of NADP-dependent malic enzyme

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 NADP-dependent malic enzyme between cysteines 264 and 468 (274 and 478 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
36
PDB code
3wja
Structure name
the crystal structure of human cytosolic nadp(+)-dependent malic enzyme in apo form
Structure deposition date
2013-10-08
Thiol separation (Å)
9
Half-sphere exposure sum ?
75
Minimum pKa ?
11
% buried
88
Peptide accession
P48163
Residue number A
264
Residue number B
468
Peptide name
NADP-dependent malic enzyme

Ligandability

Cysteine 264 of NADP-dependent malic enzyme

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 468 of NADP-dependent malic enzyme

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 NADP-dependent malic enzyme between cysteines 188 and 240 (198 and 250 respectively in this structure). However, the redox score of this cysteine pair is lower than any known redox-active intermolecular disulphide. ?

Details

Redox score ?
31
PDB code
7x12
Structure name
crystal structure of me1 in complex with nadph
Structure deposition date
2022-02-22
Thiol separation (Å)
9
Half-sphere exposure sum ?
79
Minimum pKa ?
13
% buried
100
Peptide accession
P48163
Residue number A
188
Residue number B
240
Peptide name
NADP-dependent malic enzyme

Ligandability

Cysteine 188 of NADP-dependent malic enzyme

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 240 of NADP-dependent malic enzyme

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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