MolNFT v1 · #165556 · protein
Crystal structure of cryptococcus neoformans calceineurin a, calcineurin B, and FKBP12 with fk-506
6TZ8 · SERINE/THREONINE-protein phosphatase 2B catalytic subunit A1: “Crystal structure of cryptococcus neoformans calceineurin a, calcineurin B, and FKBP12 with fk-506”. X-ray diffraction, 5 ligands (FK5, CA, FE), 11 pockets (best…
- PDB
- 6TZ8
- Type
- protein
- Length
- 1,315 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase 2B catalytic subunit A1; Calcineurin subunit B…
- EC
- 3.1.3.16, 5.2.1.8
- UniProt
- O42773, J9VL81, O94746
- Ligands
- FK5, CA, FE, ZN, SO4
- Pockets
- 11 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase 2B catalytic subunit A1 (EC 3.1.3.16) | protein | 372 | 35% helix, 16% strand | O42773 |
| B, E | Calcineurin subunit B | protein | 174 | 58% helix, 3% strand | J9VL81 |
| C, F | FK506-binding protein 1 (EC 5.2.1.8) | protein | 111 | 14% helix, 37% strand | O94746 |
| D | SERINE/THREONINE-protein phosphatase 2B catalytic subunit A1 (EC 3.1.3.16) | protein | 373 | 35% helix, 16% strand | O42773 |
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 · 8 copies · chains B, E
- FE · Fe (III) ion · metal · 2 copies · chains A, D
- ZN · Zinc ion · metal · 2 copies · chains A, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1129 | 0.85 | 0.85 | 96 | FK5 |
| 2 | 1024 | 0.85 | 0.85 | 96 | FK5 |
| 3 | 374 | 0.72 | 0.83 | 52 | SO4, FE |
| 4 | 207 | 0.50 | 0.76 | 35 | empty |
| 5 | 163 | 0.46 | 0.76 | 29 | empty |
Interfaces
10 interfaces between chains.
- A–B · 2360 Ų buried · 16 hydrogen bonds · protein-protein
- D–E · 2333 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 678 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 576 Ų buried · 4 hydrogen bonds · protein-protein
- D–F · 565 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6TZ8 · Crystal structure of Cryptococcus neoformans Calceineurin A, Calcineurin B, and FKBP12… · the same entry in another collection · chain F against F, TM-score 1.00
- O42773 · 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
- O94746 · AlphaFold monomer V2.0 prediction for FK506-binding protein 1 (O94746) · a predicted model of the same protein · chain F 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 O42773
- Every structure of UniProt J9VL81
- Every structure of UniProt O94746
- Elsewhere: RCSB PDB 6TZ8 · PDBe 6TZ8 · UniProt O42773 · UniProt J9VL81 · UniProt O94746
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