MolNFT v1 · #102625 · protein
Crystal structure of mammalian calcineurin
4ORC · SERINE/THREONINE-protein phosphatase 2B catalytic subunit…: “Crystal structure of mammalian calcineurin”. X-ray diffraction, 4 ligands (CA, ZN, FE), 4 pockets (best druggability 0.53). MolNFT v1 #102625 on GenesisL1: 3D structure…
- PDB
- 4ORC
- Type
- protein
- Length
- 544 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, PO4
- Pockets
- 4 · best druggability 0.53
Structure
x-ray diffraction · 2 distinct chains · 41% 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 | 378 | 34% helix, 16% strand | P16298 |
| B | Calcineurin subunit B type 1 | protein | 166 | 56% 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
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 106 | 0.53 | 0.83 | 25 | empty |
| 2 | 121 | 0.52 | 0.81 | 27 | empty |
| 3 | 82 | 0.41 | 0.79 | 17 | empty |
| 4 | 62 | 0.34 | 0.77 | 20 | FE, PO4 |
Interfaces
1 interface between chains.
- A–B · 2560 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 4ORC · Crystal structure of mammalian calcineurin · 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 0.97
- 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 0.95
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 4ORC · PDBe 4ORC · UniProt P16298 · UniProt P63098
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