Research workbench
Crystal structure of bmp-2-inducible kinase in complex with small molecule azd-7762
Analyse Crystal structure of bmp-2-inducible kinase in complex with small molecule… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4W9W
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bmp-2-inducible protein kinase
- EC
- 2.7.11.1
- UniProt
- Q9NSY1
- Ligands
- YDJ
- Pockets
- 1 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bmp-2-inducible protein kinase (EC 2.7.11.1) | protein | 306 | 38% helix, 19% strand | Q9NSY1 |
Ligands and binding sites
- YDJ · 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide · ligand · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 370 | 0.65 | 0.79 | 41 | YDJ, EDO |
Compared structures
- 4W9W · Crystal Structure of BMP-2-inducible kinase in complex with small molecule AZD-7762 · the same entry in another collection · chain A against A, TM-score 1.00
- Q9NSY1 · AlphaFold monomer V2.0 prediction for bmp-2-inducible protein kinase (Q9NSY1) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 Q9NSY1
- Elsewhere: RCSB PDB 4W9W · PDBe 4W9W · UniProt Q9NSY1
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