Research workbench
The complex structure of calmodulin bound to a calcineurin peptide
Analyse The complex structure of calmodulin bound to a calcineurin peptide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2R28
- Type
- protein
- Length
- 321 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calmodulin; SERINE/THREONINE-protein phosphatase 2B catalytic subunit alpha isoform
- EC
- 3.1.3.16
- UniProt
- P62158, Q08209
- Ligands
- CA
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 4 distinct chains · 65% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Calmodulin | protein | 143 | 62% helix, 4% strand | P62158 |
| C | SERINE/THREONINE-protein phosphatase 2B catalytic subunit alpha isoform (EC 3.1.3.16) | protein | 15 | 87% helix, 0% strand | Q08209 |
| B | Calmodulin | protein | 144 | 63% helix, 3% strand | P62158 |
| D | SERINE/THREONINE-protein phosphatase 2B catalytic subunit alpha isoform (EC 3.1.3.16) | protein | 19 | 89% helix, 0% strand | Q08209 |
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
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 | 363 | 0.60 | 0.77 | 45 | empty |
| 2 | 94 | 0.56 | 0.85 | 22 | empty |
| 3 | 60 | 0.48 | 0.84 | 14 | empty |
| 4 | 60 | 0.35 | 0.77 | 12 | empty |
Interfaces
6 interfaces between chains.
- B–D · 714 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 658 Ų buried · 7 hydrogen bonds · protein-protein
- C–B · 636 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 621 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 552 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2R28 · The complex Structure of Calmodulin Bound to a Calcineurin Peptide · the same entry in another collection · chain B against B, TM-score 1.00
- Q08209 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein phosphatase 2B catalytic… · a predicted model of the same protein · chain C against A, TM-score 0.82
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 P62158
- Every structure of UniProt Q08209
- Elsewhere: RCSB PDB 2R28 · PDBe 2R28 · UniProt P62158 · UniProt Q08209
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