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Crystal structure of calcineurin a and calcineurin B in complex with FKBP12 and FK506 from coccidioides immitis rs
Analyse Crystal structure of calcineurin a and calcineurin B in complex with FKBP12 and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5B8I
- Type
- protein
- Length
- 649 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein phosphatase; Calcineurin subunit B, variant; Peptidylprolyl…
- EC
- 5.2.1.8
- UniProt
- J3K9C5, A0A0D8JSK0, J3K5Z5
- Ligands
- FK5, CA, ZN, FE
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein phosphatase | protein | 359 | 36% helix, 17% strand | J3K9C5 |
| B | Calcineurin subunit B, variant | protein | 171 | 58% helix, 5% strand | A0A0D8JSK0 |
| C | Peptidylprolyl isomerase (EC 5.2.1.8) | protein | 119 | 13% helix, 41% strand | J3K5Z5 |
Ligands and binding sites
- FK5 · 8-deethyl-8-[but-3-enyl]-ascomycin · ligand · chains A, B, C
- CA · Calcium ion · metal · 4 copies · chains B
- ZN · Zinc ion · metal · chains A
- FE · Fe (III) ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, B, C
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 688 | 0.80 | 0.84 | 53 | FK5 |
| 2 | 213 | 0.69 | 0.86 | 37 | MES, EDO |
| 3 | 284 | 0.51 | 0.73 | 30 | FE, MES |
| 4 | 120 | 0.45 | 0.78 | 22 | EDO |
| 5 | 114 | 0.39 | 0.75 | 18 | empty |
Interfaces
3 interfaces between chains.
- A–B · 2098 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 717 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 358 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5B8I · Crystal structure of Calcineurin A and Calcineurin B in complex with FKBP12 and FK506… · the same entry in another collection · chain A against A, TM-score 1.00
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 J3K9C5
- Every structure of UniProt A0A0D8JSK0
- Every structure of UniProt J3K5Z5
- Elsewhere: RCSB PDB 5B8I · PDBe 5B8I · UniProt J3K9C5 · UniProt A0A0D8JSK0 · UniProt J3K5Z5
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