MolNFT v1 · #102622 · protein
Crystal structure of human calcineurin
4OR9 · SERINE/THREONINE-protein phosphatase 2B catalytic subunit…: “Crystal structure of human calcineurin”. X-ray diffraction, 3 ligands (CA, FE, ZN), 4 pockets (best druggability 0.59). MolNFT v1 #102622 on GenesisL1: 3D structure…
- PDB
- 4OR9
- Type
- protein
- Length
- 565 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, FE, ZN
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 13% 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 | 399 | 35% helix, 16% strand | P16298 |
| B | Calcineurin subunit B type 1 | protein | 166 | 53% helix, 5% strand | P63098 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains B
- FE · Fe (III) ion · metal · chains A
- ZN · Zinc ion · metal · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 255 | 0.59 | 0.79 | 38 | empty |
| 2 | 80 | 0.58 | 0.88 | 20 | empty |
| 3 | 140 | 0.53 | 0.81 | 22 | empty |
| 4 | 89 | 0.43 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2665 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 4OR9 · Crystal structure of human 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 4OR9 · PDBe 4OR9 · UniProt P16298 · UniProt P63098
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