MolNFT v1 · #102623 · protein
Crystal structure of a human calcineurin mutant
4ORA · SERINE/THREONINE-protein phosphatase 2B catalytic subunit…: “Crystal structure of a human calcineurin mutant”. X-ray diffraction, 3 ligands (CA, ZN, FE), 5 pockets (best druggability 0.58). MolNFT v1 #102623 on GenesisL1: 3D…
- PDB
- 4ORA
- Type
- protein
- Length
- 563 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase 2B catalytic subunit beta isoform; Calcineurin…
- EC
- 3.1.3.16
- UniProt
- P16298, P63098
- Ligands
- CA, ZN, FE
- Pockets
- 5 · best druggability 0.58
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase 2B catalytic subunit beta isoform (EC 3.1.3.16) | protein | 397 | 36% helix, 15% strand | P16298 |
| B | Calcineurin subunit B type 1 | protein | 166 | 55% helix, 1% strand | P63098 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains B
- ZN · Zinc ion · metal · chains A
- FE · Fe (III) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 165 | 0.58 | 0.82 | 22 | empty |
| 2 | 122 | 0.55 | 0.83 | 29 | empty |
| 3 | 197 | 0.55 | 0.79 | 31 | empty |
| 4 | 106 | 0.44 | 0.78 | 21 | empty |
| 5 | 75 | 0.37 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2653 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 4ORA · Crystal structure of a human calcineurin mutant · the same entry in another collection · chain A against A, TM-score 1.00
- P16298 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase 2B catalytic… · a predicted model of the same protein · chain A against A, TM-score 0.96
- P63098 · AlphaFold monomer V2.0 prediction for calcineurin subunit B type 1 (P63098) · a predicted model of the same protein · chain B against A, TM-score 0.94
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 P16298
- Every structure of UniProt P63098
- Elsewhere: RCSB PDB 4ORA · PDBe 4ORA · UniProt P16298 · UniProt P63098
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