MolNFT v1 · #163421 · protein
Human menin in complex with AJ21
6S2K · Multiple endocrine neoplasia I, isoform CRA_B: “Human menin in complex with AJ21”. X-ray diffraction, 1 ligand (KTQ), 6 pockets (best druggability 0.79). MolNFT v1 #163421 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6S2K
- Type
- protein
- Length
- 931 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multiple endocrine neoplasia I, isoform CRA_B
- UniProt
- A0A024R5E3
- Ligands
- KTQ
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 54% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multiple endocrine neoplasia I, isoform CRA_B | protein | 468 | 54% helix, 6% strand | A0A024R5E3 |
| B | Multiple endocrine neoplasia I, isoform CRA_B | protein | 463 | 54% helix, 6% strand | A0A024R5E3 |
Ligands and binding sites
- KTQ · ~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl) imidazo[1,2-a]pyridin-3-amine · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.79 | 0.81 | 95 | empty |
| 2 | 615 | 0.66 | 0.76 | 59 | empty |
| 3 | 533 | 0.63 | 0.75 | 49 | KTQ |
| 4 | 92 | 0.37 | 0.76 | 20 | empty |
| 5 | 63 | 0.31 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 648 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6S2K · Human Menin in complex with AJ21 · 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 A0A024R5E3
- Elsewhere: RCSB PDB 6S2K · PDBe 6S2K · UniProt A0A024R5E3
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