Research workbench
Crystal structure of mouse aurora a (ASN186->gly, LYS240->arg, MET302- >leu) in complex with 1-{5-[2-(THIENO[3,2-D]PYRIMIDIN-4-ylamino)- ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea
Analyse Crystal structure of mouse aurora a (ASN186->gly, LYS240->arg, MET302- >leu) in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3D14
- Type
- protein
- Length
- 262 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE kinase 6
- EC
- 2.7.11.1
- UniProt
- Q8C3H8
- Ligands
- AK1
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE kinase 6 (EC 2.7.11.1) | protein | 262 | 42% helix, 18% strand | Q8C3H8 |
Ligands and binding sites
- AK1 · 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea · ligand · 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 | 399 | 0.75 | 0.84 | 42 | AK1 |
| 2 | 60 | 0.34 | 0.77 | 14 | empty |
| 3 | 57 | 0.29 | 0.74 | 15 | empty |
Compared structures
- 3D14 · Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q8C3H8
- Elsewhere: RCSB PDB 3D14 · PDBe 3D14 · UniProt Q8C3H8
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