MolNFT v1 · #120165 · protein
Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with MG(2+), isocitrate and ADP
5GRL · Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial: “Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with MG(2+), isocitrate and ADP”. X-ray diffraction, 3 ligands (ADP, ICT, MG), 6 pockets (best…
- PDB
- 5GRL
- Type
- protein
- Length
- 658 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial; Isocitrate dehydrogenase…
- EC
- 1.1.1.41
- UniProt
- P50213, P51553
- Ligands
- ADP, ICT, MG
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial (EC 1.1.1.41) | protein | 323 | 45% helix, 23% strand | P50213 |
| B | Isocitrate dehydrogenase [NAD] subunit gamma, mitochondrial (EC 1.1.1.41) | protein | 335 | 43% helix, 21% strand | P51553 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A, B
- ICT · Isocitric acid · ligand · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 380 | 0.70 | 0.82 | 52 | ADP, ICT, MG |
| 2 | 431 | 0.66 | 0.79 | 44 | MG |
| 3 | 202 | 0.61 | 0.82 | 30 | empty |
| 4 | 245 | 0.56 | 0.77 | 25 | empty |
| 5 | 120 | 0.52 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2298 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 5GRL · Crystal structure of the alpha gamma heterodimer of human IDH3 in complex with Mg(2+)… · the same entry in another collection · chain A against A, TM-score 1.00
- P51553 · AlphaFold monomer V2.0 prediction for isocitrate dehydrogenase [NAD] subunit gamma… · a predicted model of the same protein · chain B against A, TM-score 0.99
- P50213 · AlphaFold monomer V2.0 prediction for isocitrate dehydrogenase [NAD] subunit alpha… · a predicted model of the same protein · chain A against A, TM-score 0.97
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P50213
- Every structure of UniProt P51553
- Elsewhere: RCSB PDB 5GRL · PDBe 5GRL · UniProt P50213 · UniProt P51553
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