MolNFT v1 · #98291 · protein
Crystal structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl) FURO[2,3-C]PYRIDIN-4-yl]-1H-pyrazol-1-YL}PIPERIDIN-1-YL)ETHAN-1-one bound to TAK1-TAB1
4L52 · Mitogen-activated protein kinase kinase kinase 7, TGF-beta…: “Crystal structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)…”. X-ray diffraction, 1 ligand (1UL), 5 pockets (best druggability 0.63). MolNFT v1 #98291 on…
- PDB
- 4L52
- Type
- protein
- Length
- 295 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
- 1UL
- Pockets
- 5 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% 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 | 295 | 40% helix, 18% strand | O43318, Q15750 |
Ligands and binding sites
- 1UL · 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 173 | 0.63 | 0.84 | 27 | 1UL |
| 2 | 156 | 0.44 | 0.75 | 25 | empty |
| 3 | 63 | 0.33 | 0.76 | 23 | empty |
| 4 | 54 | 0.29 | 0.75 | 17 | empty |
| 5 | 52 | 0.27 | 0.74 | 15 | empty |
Compared structures
- 4L52 · Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-y… · 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 0.92
- 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 4L52 · PDBe 4L52 · UniProt O43318 · UniProt Q15750
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