MolNFT v1 · #45969 · protein
Calpain 1 proteolytic core inactivated by WR13(R,R), an epoxysuccinyl- type inhibitor.
2NQI · Calpain-1 catalytic subunit: “Calpain 1 proteolytic core inactivated by WR13(R,R), an epoxysuccinyl- type inhibitor.”. X-ray diffraction, 2 ligands (NQI, CA). MolNFT v1 #45969 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2NQI
- Type
- protein
- Length
- 322 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calpain-1 catalytic subunit
- EC
- 3.4.22.52
- UniProt
- P97571
- Ligands
- NQI, CA
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calpain-1 catalytic subunit (EC 3.4.22.52) | protein | 322 | 32% helix, 24% strand | P97571 |
Ligands and binding sites
- NQI · N~2~-[(2S)-2-{[(2R)-4-ethoxy-2-hydroxy-4-oxobutanoyl]amino}pent-4-enoyl]-L-arginyl-L-tryptophanamide · 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.
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 2NQI · Calpain 1 proteolytic core inactivated by WR13(R,R), an epoxysuccinyl-type inhibitor. · 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 0.98
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 2NQI · PDBe 2NQI · UniProt P97571
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