MolNFT v1 · #109431 · protein
Selection of fragments for kinase inhibitor design: decoration is key
4X2J · TGF-beta receptor type-1: “Selection of fragments for kinase inhibitor design: decoration is key”. X-ray diffraction, 2 ligands (3WN, SO4), 2 pockets (best druggability 0.73). MolNFT v1 #109431 on GenesisL1: 3D structure, binding…
- PDB
- 4X2J
- Type
- protein
- Length
- 303 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TGF-beta receptor type-1
- EC
- 2.7.11.30
- UniProt
- P36897
- Ligands
- 3WN, SO4
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TGF-beta receptor type-1 (EC 2.7.11.30) | protein | 303 | 40% helix, 21% strand | P36897 |
Ligands and binding sites
- 3WN · 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 69 | 0.73 | 0.98 | 20 | empty |
| 2 | 442 | 0.69 | 0.80 | 55 | 3WN |
Compared structures
- 4X2J · Selection of fragments for kinase inhibitor design: decoration is key · the same entry in another collection · chain A against A, TM-score 1.00
- P36897 · AlphaFold monomer V2.0 prediction for TGF-beta receptor type-1 (P36897) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P36897
- Elsewhere: RCSB PDB 4X2J · PDBe 4X2J · UniProt P36897
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