MolNFT v1 · #123062 · protein
Crystal structure of TL11-113 bound to TAK1-TAB1
5J8I · Mitogen-activated protein kinase kinase kinase 7/TGF-beta…: “Crystal structure of TL11-113 bound to TAK1-TAB1”. X-ray diffraction, 1 ligand (6H4), 3 pockets (best druggability 0.67). MolNFT v1 #123062 on GenesisL1: 3D structure…
- PDB
- 5J8I
- Type
- protein
- Length
- 288 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 7/TGF-beta- activated kinase 1 and…
- EC
- 2.7.11.25
- UniProt
- O43318, Q15750
- Ligands
- 6H4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 7/TGF-beta- activated kinase 1 and MAP3K7-binding protein 1 chimera (EC 2.7.11.25) | protein | 288 | 40% helix, 11% strand | O43318, Q15750 |
Ligands and binding sites
- 6H4 · N-{2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide · ligand · 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 | 380 | 0.67 | 0.80 | 34 | 6H4 |
| 2 | 88 | 0.35 | 0.75 | 22 | empty |
| 3 | 51 | 0.25 | 0.73 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5J8I · Crystal structure of TL11-113 bound to TAK1-TAB1 · 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 0.93
- 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 0.28
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 5J8I · PDBe 5J8I · UniProt O43318 · UniProt Q15750
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