Research workbench
Crystal structure of aurora-a in complex with a pentacyclic inhibitor
Analyse Crystal structure of aurora-a in complex with a pentacyclic inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3COH
- Type
- protein
- Length
- 494 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 6
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- 83H
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1) | protein | 247 | 45% helix, 18% strand | O14965 |
Ligands and binding sites
- 83H · 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 741 | 0.77 | 0.81 | 81 | 83H |
| 2 | 458 | 0.72 | 0.82 | 48 | 83H |
| 3 | 98 | 0.40 | 0.76 | 15 | empty |
| 4 | 88 | 0.38 | 0.76 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1047 Ų buried · 13 hydrogen bonds · protein-protein
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 3COH · PDBe 3COH · UniProt O14965
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