MolNFT v1 · #85661 · protein
3D structure of E. COLI isocitrate dehydrogenase K100M mutant in complex with isocitrate, MAGNESIUM(II) and thionadp
4AJB · NADP isocitrate dehydrogenase: “3D structure of E. COLI isocitrate dehydrogenase K100M mutant in complex with isocitrate, MAGNESIUM(II) and…”. X-ray diffraction, 4 ligands (TAP, ICT, MG), 3 pockets (best druggability 0.63). MolNFT…
- PDB
- 4AJB
- Type
- protein
- Length
- 415 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADP isocitrate dehydrogenase
- EC
- 1.1.1.42
- UniProt
- P08200
- Ligands
- TAP, ICT, MG, SO4
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADP isocitrate dehydrogenase (EC 1.1.1.42) | protein | 415 | 41% helix, 18% strand | P08200 |
Ligands and binding sites
- TAP · 7-thionicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- ICT · Isocitric acid · ligand · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 413 | 0.63 | 0.77 | 47 | empty |
| 2 | 109 | 0.39 | 0.75 | 22 | empty |
| 3 | 80 | 0.32 | 0.75 | 19 | ICT, MG |
Compared structures
- 4AJB · 3D structure of E. coli Isocitrate Dehydrogenase K100M mutant in complex with Isocitrate… · the same entry in another collection · chain A against A, TM-score 1.00
- P08200 · AlphaFold monomer V2.0 prediction for isocitrate dehydrogenase [NADP] (P08200) · a predicted model of the same protein · 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 P08200
- Elsewhere: RCSB PDB 4AJB · PDBe 4AJB · UniProt P08200
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