MolNFT v1 · #85850 · protein
Open ctidh. the complex structures of isocitrate dehydrogenase from clostridium thermocellum and desulfotalea psychrophila, support a new active site locking mechanism
4AOY · Isocitrate dehydrogenase [NADP]: “Open ctidh. the complex structures of isocitrate dehydrogenase from clostridium thermocellum and desulfotalea…”. X-ray diffraction, 12 pockets (best druggability 0.76). MolNFT v1 #85850 on…
- PDB
- 4AOY
- Type
- protein
- Length
- 1,494 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isocitrate dehydrogenase [NADP]
- EC
- 1.1.1.42
- UniProt
- D1NLE9
- Pockets
- 12 · best druggability 0.76
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isocitrate dehydrogenase [NADP] (EC 1.1.1.42) | protein | 376 | 44% helix, 24% strand | D1NLE9 |
| B | Isocitrate dehydrogenase [NADP] (EC 1.1.1.42) | protein | 372 | 44% helix, 23% strand | D1NLE9 |
| C | Isocitrate dehydrogenase [NADP] (EC 1.1.1.42) | protein | 371 | 44% helix, 25% strand | D1NLE9 |
| D | Isocitrate dehydrogenase [NADP] (EC 1.1.1.42) | protein | 375 | 44% helix, 24% strand | D1NLE9 |
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1030 | 0.76 | 0.78 | 76 | empty |
| 2 | 798 | 0.75 | 0.80 | 57 | empty |
| 3 | 265 | 0.62 | 0.80 | 27 | empty |
| 4 | 276 | 0.61 | 0.79 | 29 | empty |
| 5 | 275 | 0.58 | 0.78 | 28 | empty |
Interfaces
3 interfaces between chains.
- B–D · 2737 Ų buried · 39 hydrogen bonds · protein-protein
- A–C · 2695 Ų buried · 37 hydrogen bonds · protein-protein
- A–B · 168 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4AOY · Open CtIDH. The complex structures of Isocitrate dehydrogenase from Clostridium… · the same entry in another collection · chain A against A, TM-score 1.00
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 D1NLE9
- Elsewhere: RCSB PDB 4AOY · PDBe 4AOY · UniProt D1NLE9
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