MolNFT v1 · #65887 · protein
Crystal structure of aurora a in complex with TPX2 and compound 10
3HA6 · SERINE/THREONINE-protein kinase 6: “Crystal structure of aurora a in complex with TPX2 and compound 10”. X-ray diffraction, 1 ligand (2JZ), 2 pockets (best druggability 0.67). MolNFT v1 #65887 on GenesisL1: 3D structure, binding…
- PDB
- 3HA6
- Type
- protein
- Length
- 301 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 6; Targeting protein for XKLP2
- EC
- 2.7.11.1
- UniProt
- O14965, Q9ULW0
- Ligands
- 2JZ
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1) | protein | 265 | 40% helix, 20% strand | O14965 |
| B | Targeting protein for XKLP2 | protein | 36 | 17% helix, 3% strand | Q9ULW0 |
Ligands and binding sites
- 2JZ · N~2~-(3,4-dimethoxyphenyl)-N~4~-[2-(2-fluorophenyl)ethyl]-N~6~-quinolin-6-yl-1,3,5-triazine-2,4,6-triamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.67 | 0.80 | 39 | 2JZ |
| 2 | 54 | 0.34 | 0.78 | 9 | empty |
Interfaces
1 interface between chains.
- A–B · 1471 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 3HA6 · Crystal structure of aurora A in complex with TPX2 and compound 10 · 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 A against A, TM-score 0.98
- 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 0.36
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 3HA6 · PDBe 3HA6 · UniProt O14965 · UniProt Q9ULW0
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