MolNFT v1 · #162281 · protein
Aurora-a in complex with shape-diverse fragment 39
6R49 · Aurora kinase a: “Aurora-a in complex with shape-diverse fragment 39”. X-ray diffraction, 3 ligands (ADP, JSB, MG), 3 pockets (best druggability 0.70). MolNFT v1 #162281 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6R49
- Type
- protein
- Length
- 260 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
- ADP, JSB, MG
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aurora kinase a (EC 2.7.11.1) | protein | 260 | 41% helix, 19% strand | O14965 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- JSB · (1~{S},10~{S})-12-cyclopropyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 356 | 0.70 | 0.83 | 37 | ADP, MG |
| 2 | 79 | 0.38 | 0.77 | 15 | empty |
| 3 | 80 | 0.34 | 0.74 | 13 | JSB |
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 6R49 · PDBe 6R49 · UniProt O14965
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