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Crystal structure of polo-like kinase 1 in complex with a 5-(2-amino- pyrimidin-4-yl)-1H-pyrrole inhibitor
Analyse Crystal structure of polo-like kinase 1 in complex with a 5-(2-amino… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A4L
- Type
- protein
- Length
- 290 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase PLK1
- EC
- 2.7.11.21
- UniProt
- P53350
- Ligands
- 939, ZN
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase PLK1 (EC 2.7.11.21) | protein | 290 | 36% helix, 19% strand | P53350 |
Ligands and binding sites
- 939 · 1-methyl-5-(2-{[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- TLA · L(+)-tartaric acid · additive · 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 | 441 | 0.73 | 0.83 | 52 | 939 |
| 2 | 95 | 0.47 | 0.80 | 21 | empty |
| 3 | 94 | 0.36 | 0.75 | 16 | empty |
Compared structures
- 4A4L · Crystal structure of polo-like kinase 1 in complex with a 5-(2-amino… · 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 P53350
- Elsewhere: RCSB PDB 4A4L · PDBe 4A4L · UniProt P53350
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