MolNFT v1 · #53411 · protein
Aurora-a inhibitor structure
2WTV · SERINE/THREONINE-protein kinase 6 AURORA/IPL1- related…: “Aurora-a inhibitor structure”. X-ray diffraction, 1 ligand (ZZL), 13 pockets (best druggability 0.74). MolNFT v1 #53411 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2WTV
- Type
- protein
- Length
- 1,058 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase 6 AURORA/IPL1- related kinase 1, breast tumor-amplified…
- EC
- 2.7.11.1
- UniProt
- O14965
- Ligands
- ZZL
- Pockets
- 13 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | SERINE/THREONINE-protein kinase 6 AURORA/IPL1- related kinase 1, breast tumor-amplified kinase, aurora-a, aurora-related kinase 1, HARK1 (EC 2.7.11.1) | protein | 265 | 43% helix, 18% strand | O14965 |
| B, C | SERINE/THREONINE-protein kinase 6 AURORA/IPL1- related kinase 1, breast tumor-amplified kinase, aurora-a, aurora-related kinase 1, HARK1 (EC 2.7.11.1) | protein | 264 | 42% helix, 19% strand | O14965 |
Ligands and binding sites
- ZZL · 4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid · ligand · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 9 copies · chains A, B, C, D
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 608 | 0.74 | 0.81 | 53 | ZZL, ACT |
| 2 | 552 | 0.73 | 0.81 | 57 | ZZL, ACT |
| 3 | 540 | 0.73 | 0.81 | 49 | ZZL, ACT |
| 4 | 299 | 0.66 | 0.81 | 30 | ZZL, ACT |
| 5 | 331 | 0.59 | 0.77 | 38 | empty |
Interfaces
3 interfaces between chains.
- A–C · 606 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 532 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 352 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (phosphorylation, artifact).
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 2WTV · PDBe 2WTV · UniProt O14965
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