MolNFT v1 · #86499 · protein
Aurora B kinase P353G mutant
4B8L · Aurora kinase B-a: “Aurora B kinase P353G mutant”. X-ray diffraction, 1 ligand (A0P), 3 pockets (best druggability 0.68). MolNFT v1 #86499 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4B8L
- Type
- protein
- Length
- 291 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase B-a; Inner centromere protein a
- EC
- 2.7.11.1
- UniProt
- Q6DE08, O13024
- Ligands
- A0P
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase B-a (EC 2.7.11.1) | protein | 249 | 43% helix, 18% strand | Q6DE08 |
| D | Inner centromere protein a | protein | 42 | 40% helix, 0% strand | O13024 |
Ligands and binding sites
- A0P · 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-6-amine · ligand · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 403 | 0.68 | 0.80 | 44 | A0P |
| 2 | 261 | 0.61 | 0.80 | 29 | empty |
| 3 | 68 | 0.40 | 0.79 | 12 | empty |
Interfaces
1 interface between chains.
- A–D · 1554 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4B8L · Aurora B kinase P353G mutant · the same entry in another collection · chain A against A, TM-score 1.00
- Q6DE08 · AlphaFold monomer V2.0 prediction for aurora kinase B-a (Q6DE08) · a predicted model of the same protein · chain A against A, TM-score 0.99
- O13024 · AlphaFold monomer V2.0 prediction for inner centromere protein a (O13024) · a predicted model of the same protein · chain D against A, TM-score 0.61
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 Q6DE08
- Every structure of UniProt O13024
- Elsewhere: RCSB PDB 4B8L · PDBe 4B8L · UniProt Q6DE08 · UniProt O13024
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