MolNFT v1 · #123096 · protein
Crystal structure of CPT1691 bound to TAK1-TAB1
5J9L · Mitogen-activated protein kinase kinase kinase 7,TGF-beta…: “Crystal structure of CPT1691 bound to TAK1-TAB1”. X-ray diffraction, 1 ligand (6HF), 3 pockets (best druggability 0.55). MolNFT v1 #123096 on GenesisL1: 3D structure…
- PDB
- 5J9L
- Type
- protein
- Length
- 286 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
- 6HF
- Pockets
- 3 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 13% 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 (EC 2.7.11.25) | protein | 286 | 40% helix, 13% strand | O43318, Q15750 |
Ligands and binding sites
- 6HF · N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide · 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 | 153 | 0.55 | 0.80 | 18 | 6HF |
| 2 | 125 | 0.39 | 0.74 | 25 | empty |
| 3 | 68 | 0.31 | 0.74 | 19 | empty |
Compared structures
- 5J9L · Crystal structure of CPT1691 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 0.31
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 5J9L · PDBe 5J9L · UniProt O43318 · UniProt Q15750
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