MolNFT v1 · #183531 · protein
Structure of TAK1 in complex with compound 22
7NTI · Mitogen-activated protein kinase 7,TGF-beta-activated…: “Structure of TAK1 in complex with compound 22”. X-ray diffraction, 1 ligand (UWZ), 4 pockets (best druggability 0.64). MolNFT v1 #183531 on GenesisL1: 3D structure, binding…
- PDB
- 7NTI
- Type
- protein
- Length
- 293 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein…
- EC
- 2.7.11.25
- UniProt
- O43318, Q15750
- Ligands
- UWZ
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (EC 2.7.11.25) | protein | 293 | 37% helix, 19% strand | O43318, Q15750 |
Ligands and binding sites
- UWZ · ~{N}-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-~{N}-[2-(methylamino)-2-oxidanylidene-ethyl]-2-pyrrolidin-1-ylcarbonyl-1~{H}-imidazole-4-carboxamide · ligand · chains A
- GOL · Glycerol · additive · 5 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.64 | 0.83 | 25 | UWZ |
| 2 | 58 | 0.29 | 0.74 | 18 | empty |
| 3 | 59 | 0.29 | 0.74 | 17 | empty |
| 4 | 57 | 0.26 | 0.73 | 16 | empty |
Compared structures
- 7NTI · Structure of TAK1 in complex with compound 22 · the same entry in another collection · chain A against A, TM-score 1.00
- O43318 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 7… · a predicted model of the same protein · chain A against A, TM-score 0.94
- Q15750 · AlphaFold monomer V2.0 prediction for TGF-beta-activated kinase 1 and MAP3K7-binding… · a predicted model of the same protein · chain A against A, TM-score 0.29
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 O43318
- Every structure of UniProt Q15750
- Elsewhere: RCSB PDB 7NTI · PDBe 7NTI · UniProt O43318 · UniProt Q15750
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