Research workbench
Crystal structure of candida albicans calcineurin a, calcineurin B, FKBP12 and FK506 (tacrolimus)
Analyse Crystal structure of candida albicans calcineurin a, calcineurin B, FKBP12 and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TZ6
- Type
- protein
- Length
- 1,230 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase; Calcineurin subunit B; FK506-binding protein 1
- EC
- 3.1.3.16, 5.2.1.8
- UniProt
- C4YFI3, C4YS24, P28870
- Ligands
- FK5, CA, ZN, FE, PO4
- Pockets
- 17 · best druggability 0.80
Structure
x-ray diffraction · 6 distinct chains · 38% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase (EC 3.1.3.16) | protein | 361 | 36% helix, 16% strand | C4YFI3 |
| B | Calcineurin subunit B | protein | 141 | 63% helix, 3% strand | C4YS24 |
| C | FK506-binding protein 1 (EC 5.2.1.8) | protein | 116 | 16% helix, 36% strand | P28870 |
| D | SERINE/THREONINE-protein phosphatase (EC 3.1.3.16) | protein | 352 | 38% helix, 17% strand | C4YFI3 |
| E | Calcineurin subunit B | protein | 146 | 61% helix, 3% strand | C4YS24 |
| F | FK506-binding protein 1 (EC 5.2.1.8) | protein | 114 | 13% helix, 39% strand | P28870 |
Ligands and binding sites
- FK5 · 8-deethyl-8-[but-3-enyl]-ascomycin · ligand · 2 copies · chains A, B, C, D, E, F
- CA · Calcium ion · metal · 7 copies · chains B, E
- ZN · Zinc ion · metal · 2 copies · chains A, D
- FE · Fe (III) ion · metal · 2 copies · chains A, D
- PO4 · Phosphate ion · ion · 3 copies · chains A, D
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 799 | 0.80 | 0.83 | 72 | FK5 |
| 2 | 574 | 0.79 | 0.84 | 41 | FK5 |
| 3 | 597 | 0.74 | 0.81 | 65 | PO4, FE |
| 4 | 353 | 0.70 | 0.83 | 51 | empty |
| 5 | 258 | 0.55 | 0.77 | 38 | PO4, ZN, FE |
Interfaces
8 interfaces between chains.
- A–B · 2009 Ų buried · 18 hydrogen bonds · protein-protein
- D–E · 1745 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 709 Ų buried · 6 hydrogen bonds · protein-protein
- D–F · 605 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 449 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6TZ6 · Crystal Structure of Candida Albicans Calcineurin A, Calcineurin B, FKBP12 and FK506… · the same entry in another collection · chain F against F, TM-score 1.00
- P28870 · AlphaFold monomer V2.0 prediction for FK506-binding protein 1 (P28870) · a predicted model of the same protein · chain F against A, TM-score 0.99
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 C4YFI3
- Every structure of UniProt C4YS24
- Every structure of UniProt P28870
- Elsewhere: RCSB PDB 6TZ6 · PDBe 6TZ6 · UniProt C4YFI3 · UniProt C4YS24 · UniProt P28870
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