MolNFT v1 · #136315 · protein
Structure-based design of ASK1 inhibitors as potential first-in-class agents for heart failure
5UP3 · Mitogen-activated protein kinase kinase kinase 5: “Structure-based design of ASK1 inhibitors as potential first-in-class agents for heart failure”. X-ray diffraction, 1 ligand (8GS), 4 pockets (best druggability 0.63). MolNFT v1…
- PDB
- 5UP3
- Type
- protein
- Length
- 501 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 5
- EC
- 2.7.11.25
- UniProt
- Q99683
- Ligands
- 8GS
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 258 | 40% helix, 20% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 243 | 36% helix, 21% strand | Q99683 |
Ligands and binding sites
- 8GS · 2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 313 | 0.63 | 0.79 | 35 | empty |
| 2 | 157 | 0.62 | 0.85 | 22 | 8GS |
| 3 | 175 | 0.61 | 0.83 | 26 | 8GS |
| 4 | 113 | 0.49 | 0.80 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 538 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5UP3 · Structure-Based Design of ASK1 Inhibitors as Potential First-in-Class Agents for Heart… · the same entry in another collection · chain B against B, TM-score 1.00
- Q99683 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 5… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q99683
- Elsewhere: RCSB PDB 5UP3 · PDBe 5UP3 · UniProt Q99683
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