MolNFT v1 · #136846 · protein
Crystal structure of takinib bound to TAK1
5V5N · Mitogen-activated protein kinase kinase kinase 7/TGF-beta…: “Crystal structure of takinib bound to TAK1”. X-ray diffraction, 1 ligand (EDH), 2 pockets (best druggability 0.58). MolNFT v1 #136846 on GenesisL1: 3D structure, binding…
- PDB
- 5V5N
- Type
- protein
- Length
- 294 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
- EDH
- Pockets
- 2 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% 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 | 294 | 38% helix, 16% strand | O43318, Q15750 |
Ligands and binding sites
- EDH · N~1~-(1-propyl-1,3-dihydro-2H-benzimidazol-2-ylidene) benzene-1,3-dicarboxamide · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.58 | 0.82 | 22 | EDH |
| 2 | 55 | 0.33 | 0.78 | 21 | empty |
Compared structures
- 5V5N · Crystal structure of Takinib bound to TAK1 · 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 0.32
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 5V5N · PDBe 5V5N · UniProt O43318 · UniProt Q15750
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