MolNFT v1 · #183769 · protein
METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM2457
7O2I · N6-adenosine-methyltransferase catalytic subunit: “METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM2457”. X-ray diffraction, 1 ligand (V22), 4 pockets (best druggability 0.69). MolNFT v1 #183769…
- PDB
- 7O2I
- Type
- protein
- Length
- 438 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N6-adenosine-methyltransferase catalytic subunit; N6-adenosine-methyltransferase…
- EC
- 2.1.1.348
- UniProt
- Q86U44, Q9HCE5
- Ligands
- V22
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | N6-adenosine-methyltransferase catalytic subunit (EC 2.1.1.348) | protein | 200 | 24% helix, 27% strand | Q86U44 |
| B | N6-adenosine-methyltransferase non-catalytic subunit | protein | 238 | 27% helix, 22% strand | Q9HCE5 |
Ligands and binding sites
- V22 · ~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1, 2-a]pyrimidine-2-carboxamide · ligand · chains A
- DMS · Dimethyl sulfoxide · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 371 | 0.69 | 0.81 | 46 | V22 |
| 2 | 288 | 0.66 | 0.82 | 36 | empty |
| 3 | 71 | 0.39 | 0.79 | 16 | empty |
| 4 | 112 | 0.38 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2069 Ų buried · 38 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7O2I · METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM2457 · the same entry in another collection · chain A against A, TM-score 1.00
- Q86U44 · AlphaFold monomer V2.0 prediction for N6-adenosine-methyltransferase catalytic subunit… · a predicted model of the same protein · chain A against A, TM-score 0.98
- Q9HCE5 · AlphaFold monomer V2.0 prediction for N6-adenosine-methyltransferase non-catalytic… · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q86U44
- Every structure of UniProt Q9HCE5
- Elsewhere: RCSB PDB 7O2I · PDBe 7O2I · UniProt Q86U44 · UniProt Q9HCE5
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