MolNFT v2 · #217012 · protein
Aurora-A in complex with CEP192 and an inhibitory monobody
8PR7 · Aurora kinase A: “Aurora-A in complex with CEP192 and an inhibitory monobody”. X-ray diffraction at 2.76, 2 ligands (ADP, MG), 8 pockets (best druggability 0.74). MolNFT v2 #217012 on GenesisL1: 3D structure, binding sites and…
- PDB
- 8PR7
- Type
- protein
- Length
- 772 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.76
- Source
- Homo sapiens; synthetic construct
- Molecule
- Aurora kinase A; Monobody; Centrosomal protein of 192 kDa
- EC
- 2.7.11.1
- UniProt
- O14965, Q8TEP8
- Ligands
- ADP, MG
- Pockets
- 8 · best druggability 0.74
Structure
x-ray diffraction · resolution 2.76 · 5 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase A (EC 2.7.11.1) | protein | 253 | 43% helix, 19% strand | O14965 |
| B, E | Monobody | protein | 91 | 0% helix, 51% strand | — |
| C | Centrosomal protein of 192 kDa | protein | 64 | 34% helix, 13% strand | Q8TEP8 |
| D | Aurora kinase A (EC 2.7.11.1) | protein | 251 | 42% helix, 19% strand | O14965 |
| F | Centrosomal protein of 192 kDa | protein | 22 | 68% helix, 5% strand | Q8TEP8 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, D
- MG · Magnesium ion · metal · chains D, E
- GOL · Glycerol · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 770 | 0.74 | 0.79 | 77 | ADP, GOL |
| 2 | 392 | 0.70 | 0.81 | 60 | empty |
| 3 | 516 | 0.68 | 0.78 | 65 | empty |
| 4 | 475 | 0.67 | 0.79 | 41 | ADP |
| 5 | 138 | 0.49 | 0.78 | 23 | empty |
Interfaces
9 interfaces between chains.
- A–C · 1740 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 1094 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 592 Ų buried · 7 hydrogen bonds · protein-protein
- D–E · 524 Ų buried · 2 hydrogen bonds · protein-protein
- D–F · 448 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain D against A, TM-score 0.94
- Q8TEP8 · AlphaFold monomer V2.0 prediction for centrosomal protein of 192 kda (Q8TEP8) · a predicted model of the same protein · chain F against A, TM-score 0.46
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 Q8TEP8
- Elsewhere: RCSB PDB 8PR7 · PDBe 8PR7 · UniProt O14965 · UniProt Q8TEP8
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