MolNFT v1 · #96118 · protein
Crystal structure of aurora kinase a in complex with N-{4-[(6-oxo-5,6- DIHYDROBENZO[C][1,8]NAPHTHYRIDIN-1-YL)AMINO]PHENYL}BENZAMIDE
4JAI: “Crystal structure of aurora kinase a in complex with N-{4-[(6-oxo-5,6…”. X-ray diffraction, 1 ligand (XU2), 2 pockets (best druggability 0.73). MolNFT v1 #96118 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4JAI
- Type
- protein
- Length
- 249 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aurora kinase a
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- XU2
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 249 | 41% helix, 16% strand | O14965 |
Ligands and binding sites
- XU2 · N-{4-[(6-oxo-5,6-dihydrobenzo[c][1,8]naphthyridin-1-yl)amino]phenyl}benzamide · 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 | 474 | 0.73 | 0.82 | 40 | XU2 |
| 2 | 81 | 0.42 | 0.79 | 23 | empty |
Compared structures
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 4JAI · PDBe 4JAI · UniProt O14965
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