Research workbench
Crystal structure of aspergillus fumigatus calcineurin a, calcineurin B, FKBP12 and FK506 (tacrolimus)
Analyse Crystal structure of aspergillus fumigatus calcineurin a, calcineurin B, FKBP12… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TZ7
- Type
- protein
- Length
- 597 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase 2B catalytic subunit; Calcineurin CA2+-binding…
- EC
- 3.1.3.16, 5.2.1.8
- UniProt
- Q4WUR1, Q4WDF2, Q4WLV6
- Ligands
- FK5, CA, ZN, FE, PO4
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase 2B catalytic subunit (EC 3.1.3.16) | protein | 358 | 35% helix, 17% strand | Q4WUR1 |
| B | Calcineurin CA2+-binding regulatory subunit cnab | protein | 122 | 59% helix, 2% strand | Q4WDF2 |
| C | FK506-binding protein 1A (EC 5.2.1.8) | protein | 117 | 8% helix, 38% strand | Q4WLV6 |
Ligands and binding sites
- FK5 · 8-deethyl-8-[but-3-enyl]-ascomycin · ligand · chains A, B, C
- CA · Calcium ion · metal · 3 copies · chains B
- ZN · Zinc ion · metal · chains A
- FE · Fe (III) ion · metal · chains A
- PO4 · Phosphate ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 663 | 0.79 | 0.84 | 58 | FK5 |
| 2 | 546 | 0.72 | 0.80 | 76 | FE, PO4 |
| 3 | 119 | 0.38 | 0.74 | 27 | empty |
| 4 | 55 | 0.34 | 0.78 | 19 | empty |
| 5 | 50 | 0.32 | 0.76 | 10 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1661 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 629 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 296 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6TZ7 · Crystal Structure of Aspergillus fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506… · 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 0.99
- Q4WLV6 · AlphaFold monomer V2.0 prediction for FK506-binding protein 1A (Q4WLV6) · a predicted model of the same protein · chain C 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 Q4WUR1
- Every structure of UniProt Q4WDF2
- Every structure of UniProt Q4WLV6
- Elsewhere: RCSB PDB 6TZ7 · PDBe 6TZ7 · UniProt Q4WUR1 · UniProt Q4WDF2 · UniProt Q4WLV6
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