MolNFT v1 · #56893 · protein
Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+
2ZTW: “Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+”. X-ray diffraction, 3 ligands (NAD, DEI, MG), 2 pockets (best druggability 0.65). MolNFT v1 #56893 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2ZTW
- Type
- protein
- Length
- 345 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-isopropylmalate dehydrogenase
- EC
- 1.1.1.85
- UniProt
- Q5SIY4
- Ligands
- NAD, DEI, MG
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-isopropylmalate dehydrogenase (EC 1.1.1.85) | protein | 345 | 48% helix, 18% strand | Q5SIY4 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- DEI · (2Z)-2-hydroxy-3-(methylsulfanyl)prop-2-enoic acid · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 75 | 0.65 | 0.92 | 21 | empty |
| 2 | 197 | 0.50 | 0.76 | 27 | DEI |
Compared structures
- 2ZTW · Structure of 3-isopropylmalate dehydrogenase in complex with the inhibitor and NAD+ · the same entry in another collection · chain A against A, TM-score 1.00
- Q5SIY4 · AlphaFold monomer V2.0 prediction for 3-isopropylmalate dehydrogenase (Q5SIY4) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 Q5SIY4
- Elsewhere: RCSB PDB 2ZTW · PDBe 2ZTW · UniProt Q5SIY4
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