MolNFT v1 · #54100 · protein
Molecular mechanism of pentachloropseudilin mediated inhibition of myosin motor activity
2XEL · Myosin-2 heavy chain: “Molecular mechanism of pentachloropseudilin mediated inhibition of myosin motor activity”. X-ray diffraction, 3 ligands (AD9, IA2, MG), 7 pockets (best druggability 0.78). MolNFT v1 #54100 on GenesisL1: 3D…
- PDB
- 2XEL
- Type
- protein
- Length
- 776 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Myosin-2 heavy chain
- UniProt
- P08799
- Ligands
- AD9, IA2, MG
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Myosin-2 heavy chain | protein | 776 | 41% helix, 15% strand | P08799 |
Ligands and binding sites
- AD9 · Adp metavanadate · ligand · chains A
- IA2 · 2,4-dichloro-6-(3,4,5-trichloro-1H-pyrrol-2yl)phenol · 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
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 962 | 0.78 | 0.80 | 70 | IA2 |
| 2 | 842 | 0.69 | 0.76 | 46 | empty |
| 3 | 464 | 0.66 | 0.78 | 53 | AD9, MG |
| 4 | 87 | 0.50 | 0.83 | 25 | empty |
| 5 | 66 | 0.35 | 0.77 | 15 | empty |
Compared structures
- 2XEL · Molecular Mechanism of Pentachloropseudilin Mediated Inhibition of Myosin Motor Activity · the same entry in another collection · chain A against A, TM-score 1.00
- P08799 · AlphaFold monomer V2.0 prediction for myosin-2 heavy chain (P08799) · a predicted model of the same protein · chain A 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 P08799
- Elsewhere: RCSB PDB 2XEL · PDBe 2XEL · UniProt P08799
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