MolNFT v1 · #87517 · protein
Structure of dephosphorylated aurora a (122-403) bound to TPX2 and amppcp
4C3P · Aurora kinase a: “Structure of dephosphorylated aurora a (122-403) bound to TPX2 and amppcp”. X-ray diffraction, 2 ligands (ACP, SO4), 3 pockets (best druggability 0.82). MolNFT v1 #87517 on GenesisL1: 3D structure, binding sites…
- PDB
- 4C3P
- Type
- protein
- Length
- 558 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a; Targeting protein for XKLP2
- EC
- 2.7.11.1
- UniProt
- O14965, Q9ULW0
- Ligands
- ACP, SO4
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 264 | 44% helix, 19% strand | O14965 |
| B | Targeting protein for XKLP2 | protein | 17 | 0% helix, 6% strand | Q9ULW0 |
| D | Aurora kinase a (EC 2.7.11.1) | protein | 260 | 41% helix, 19% strand | O14965 |
| E | Targeting protein for XKLP2 | protein | 17 | 0% helix, 6% strand | Q9ULW0 |
Ligands and binding sites
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · 2 copies · chains A, D
- SO4 · Sulfate ion · ion · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 877 | 0.82 | 0.84 | 86 | SO4 |
| 2 | 364 | 0.72 | 0.83 | 41 | ACP |
| 3 | 450 | 0.70 | 0.81 | 50 | ACP |
Interfaces
6 interfaces between chains.
- A–D · 2131 Ų buried · 27 hydrogen bonds · protein-protein
- D–E · 1015 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 963 Ų buried · 9 hydrogen bonds · protein-protein
- B–E · 225 Ų buried · 5 hydrogen bonds · protein-protein
- A–E · 92 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4C3P · Structure of dephosphorylated Aurora A (122-403) bound to TPX2 and AMPPCP · the same entry in another collection · chain E against E, TM-score 1.00
- O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain D against A, TM-score 0.92
- Q9ULW0 · AlphaFold monomer V2.0 prediction for targeting protein for XKLP2 (Q9ULW0) · a predicted model of the same protein · chain B against A, TM-score 0.19
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 O14965
- Every structure of UniProt Q9ULW0
- Elsewhere: RCSB PDB 4C3P · PDBe 4C3P · UniProt O14965 · UniProt Q9ULW0
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