MolNFT v1 · #103470 · protein
The structural basis of differential inhibition of human calpain by indole and phenyl alpha-mercaptoacrylic acids
4PHN · Calpain small subunit 1: “The structural basis of differential inhibition of human calpain by indole and phenyl alpha-mercaptoacrylic…”. X-ray diffraction, 1 ligand (CA), 5 pockets (best druggability 0.47). MolNFT v1 #103470 on…
- PDB
- 4PHN
- Type
- protein
- Length
- 346 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calpain small subunit 1
- UniProt
- P04574
- Ligands
- CA
- Pockets
- 5 · best druggability 0.47
Structure
x-ray diffraction · 1 distinct chain · 61% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Calpain small subunit 1 | protein | 173 | 61% helix, 6% strand | P04574 |
Ligands and binding sites
- CA · Calcium ion · metal · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 166 | 0.47 | 0.77 | 25 | empty |
| 2 | 142 | 0.45 | 0.76 | 21 | empty |
| 3 | 115 | 0.42 | 0.77 | 18 | empty |
| 4 | 90 | 0.42 | 0.78 | 18 | empty |
| 5 | 62 | 0.35 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2254 Ų buried · 34 hydrogen bonds · protein-protein
Compared structures
- 4PHN · The Structural Basis of Differential Inhibition of Human Calpain by Indole and Phenyl… · the same entry in another collection · chain A against A, TM-score 1.00
- P04574 · AlphaFold monomer V2.0 prediction for calpain small subunit 1 (P04574) · a predicted model of the same protein · chain B 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 P04574
- Elsewhere: RCSB PDB 4PHN · PDBe 4PHN · UniProt P04574
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