MolNFT v1 · #22964 · protein
High resolution crystal structure of calpain I protease core in complex with E64
1TLO · Calpain 1, large [catalytic] subunit: “High resolution crystal structure of calpain I protease core in complex with E64”. X-ray diffraction, 2 ligands (E64, CA), 1 pocket (best druggability 0.44). MolNFT v1 #22964 on GenesisL1: 3D…
- PDB
- 1TLO
- Type
- protein
- Length
- 322 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calpain 1, large [catalytic] subunit
- EC
- 3.4.22.52
- UniProt
- P97571
- Ligands
- E64, CA
- Pockets
- 1 · best druggability 0.44
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calpain 1, large [catalytic] subunit (EC 3.4.22.52) | protein | 322 | 30% helix, 23% strand | P97571 |
Ligands and binding sites
- E64 · N-[N-[1-hydroxycarboxyethyl-carbonyl]leucylamino-butyl]-guanidine · ligand · chains A
- CA · Calcium ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 169 | 0.44 | 0.75 | 32 | E64 |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1TLO · High resolution crystal structure of calpain I protease core in complex with E64 · the same entry in another collection · chain A against A, TM-score 1.00
- P97571 · AlphaFold monomer V2.0 prediction for calpain-1 catalytic subunit (P97571) · 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 P97571
- Elsewhere: RCSB PDB 1TLO · PDBe 1TLO · UniProt P97571
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