MolNFT v1 · #188615 · protein
Crystal structure of a aspergillus fumigatus calcineurin a - calcineurin B fusion bound to FKBP12 and fk-506
7U0U · SERINE/THREONINE-protein phosphatase 2B catalytic subunit…: “Crystal structure of a aspergillus fumigatus calcineurin a - calcineurin B fusion bound to FKBP12 and fk-506”. X-ray diffraction, 3 ligands (FK5, CA, PO4), 3 pockets (best…
- PDB
- 7U0U
- Type
- protein
- Length
- 307 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase 2B catalytic subunit, ASFUA.00174.A.TQ11 +…
- EC
- 3.1.3.16, 5.2.1.8
- UniProt
- Q4WUR1, A0A8H4MJX9, A0A229WIB4
- Ligands
- FK5, CA, PO4
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase 2B catalytic subunit, ASFUA.00174.A.TQ11 + ASFUA.01011.A.TR11 (EC 3.1.3.16) | protein | 195 | 62% helix, 3% strand | Q4WUR1, A0A8H4MJX9 |
| B | Peptidylprolyl isomerase (EC 5.2.1.8) | protein | 112 | 11% helix, 40% strand | A0A229WIB4 |
Ligands and binding sites
- FK5 · 8-deethyl-8-[but-3-enyl]-ascomycin · ligand · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A
- PO4 · Phosphate ion · ion · chains A
- PG4 · Tetraethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 689 | 0.79 | 0.84 | 58 | FK5 |
| 2 | 102 | 0.39 | 0.75 | 14 | empty |
| 3 | 90 | 0.37 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 721 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7U0U · Crystal Structure of a Aspergillus fumigatus Calcineurin A - Calcineurin B fusion bound… · the same entry in another collection · chain A against A, TM-score 1.00
- Q4WUR1 · 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 0.31
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 Q4WUR1
- Every structure of UniProt A0A8H4MJX9
- Every structure of UniProt A0A229WIB4
- Elsewhere: RCSB PDB 7U0U · PDBe 7U0U · UniProt Q4WUR1 · UniProt A0A8H4MJX9 · UniProt A0A229WIB4
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