MolNFT v1 · #144900 · protein
Structure of aurora a (122-403) bound to inhibitory monobody MB2 and amppcp
6C83 · Aurora kinase a: “Structure of aurora a (122-403) bound to inhibitory monobody MB2 and amppcp”. X-ray diffraction, 1 ligand (ACP), 6 pockets (best druggability 0.79). MolNFT v1 #144900 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6C83
- Type
- protein
- Length
- 634 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a; MB2 monobody
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- ACP
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 248 | 43% helix, 19% strand | O14965 |
| B | Aurora kinase a (EC 2.7.11.1) | protein | 247 | 43% helix, 19% strand | O14965 |
| C | MB2 monobody | protein | 87 | 0% helix, 54% strand | — |
| D | MB2 monobody | protein | 52 | 0% helix, 40% strand | — |
Ligands and binding sites
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 606 | 0.79 | 0.84 | 60 | empty |
| 2 | 265 | 0.69 | 0.84 | 39 | ACP |
| 3 | 118 | 0.56 | 0.84 | 26 | ACP |
| 4 | 69 | 0.38 | 0.78 | 23 | empty |
| 5 | 73 | 0.34 | 0.76 | 14 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1076 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 482 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 464 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 238 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 215 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6C83 · Structure of Aurora A (122-403) bound to inhibitory Monobody Mb2 and AMPPCP · the same entry in another collection · chain A against A, TM-score 1.00
- O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain B against A, TM-score 0.97
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
- Elsewhere: RCSB PDB 6C83 · PDBe 6C83 · UniProt O14965
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