MolNFT v1 · #99709 · protein
Discovery of PYRAZOLO[1,5A]PYRIMIDINE-based PIM1 inhibitors
4MBI · SERINE/THREONINE-protein kinase pim-1: “Discovery of PYRAZOLO[1,5A]PYRIMIDINE-based PIM1 inhibitors”. X-ray diffraction, 1 ligand (26K), 2 pockets (best druggability 0.63). MolNFT v1 #99709 on GenesisL1: 3D structure, binding sites…
- PDB
- 4MBI
- Type
- protein
- Length
- 274 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase pim-1
- EC
- 2.7.11.1
- UniProt
- P11309
- Ligands
- 26K
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase pim-1 (EC 2.7.11.1) | protein | 274 | 38% helix, 23% strand | P11309 |
Ligands and binding sites
- 26K · N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 194 | 0.63 | 0.83 | 27 | 26K |
| 2 | 130 | 0.52 | 0.81 | 29 | empty |
Compared structures
- 4MBI · Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors · 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 P11309
- Elsewhere: RCSB PDB 4MBI · PDBe 4MBI · UniProt P11309
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