MolNFT v1 · #40826 · protein
Structure of aurora-2 in complex with pha-680626
2J4Z · Serine threonine-protein kinase 6: “Structure of aurora-2 in complex with pha-680626”. X-ray diffraction, 2 ligands (626, ARS), 6 pockets (best druggability 0.72). MolNFT v1 #40826 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2J4Z
- Type
- protein
- Length
- 532 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine threonine-protein kinase 6
- EC
- 2.7.1.37, 2.7.11.1
- UniProt
- O14965
- Ligands
- 626, ARS
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine threonine-protein kinase 6 (EC 2.7.1.37, 2.7.11.1) | protein | 263 | 41% helix, 19% strand | O14965 |
| B | Serine threonine-protein kinase 6 (EC 2.7.1.37, 2.7.11.1) | protein | 269 | 40% helix, 18% strand | O14965 |
Ligands and binding sites
- 626 · 4-(4-methylpiperazin-1-yl)-N-[5-(2-thienylacetyl)-1,5-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide · ligand · 2 copies · chains A, B
- ARS · Arsenic · metal · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 577 | 0.72 | 0.80 | 63 | 626 |
| 2 | 509 | 0.72 | 0.81 | 61 | 626, ARS |
| 3 | 51 | 0.35 | 0.79 | 13 | empty |
| 4 | 87 | 0.34 | 0.74 | 17 | empty |
| 5 | 55 | 0.29 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 165 Ų buried · 6 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 2J4Z · PDBe 2J4Z · UniProt O14965
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