MolNFT v1 · #88533 · protein
Crystal structure of human fto in complex with subfamily-selective inhibitor 12
4CXW · Alpha-ketoglutarate-dependent dioxygenase fto: “Crystal structure of human fto in complex with subfamily-selective inhibitor 12”. X-ray diffraction, 2 ligands (6MK, NI), 2 pockets (best druggability 0.69). MolNFT v1 #88533 on…
- PDB
- 4CXW
- Type
- protein
- Length
- 431 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-ketoglutarate-dependent dioxygenase fto
- EC
- 1.14.11.-
- UniProt
- Q9C0B1
- Ligands
- 6MK, NI
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-ketoglutarate-dependent dioxygenase fto (EC 1.14.11.-) | protein | 431 | 40% helix, 21% strand | Q9C0B1 |
Ligands and binding sites
- 6MK · (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid · ligand · chains A
- NI · Nickel (II) 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 281 | 0.69 | 0.84 | 41 | NI, 6MK |
| 2 | 105 | 0.48 | 0.80 | 26 | empty |
Compared structures
- 4CXW · Crystal structure of human FTO in complex with subfamily-selective inhibitor 12 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9C0B1 · AlphaFold monomer V2.0 prediction for alpha-ketoglutarate-dependent dioxygenase fto… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9C0B1
- Elsewhere: RCSB PDB 4CXW · PDBe 4CXW · UniProt Q9C0B1
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