MolNFT v1 · #169634 · protein
Structure-guided optimization of a novel class of ASK1 inhibitors with increased SP3 character and an exquisite selectivity profile
6XIH · Mitogen-activated protein kinase kinase kinase 5: “Structure-guided optimization of a novel class of ASK1 inhibitors with increased SP3 character and an…”. X-ray diffraction, 1 ligand (V3S), 5 pockets (best druggability 0.63).…
- PDB
- 6XIH
- Type
- protein
- Length
- 504 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
- V3S
- Pockets
- 5 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 21% 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, 22% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 246 | 34% helix, 21% strand | Q99683 |
Ligands and binding sites
- V3S · (2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 170 | 0.63 | 0.84 | 24 | V3S |
| 2 | 202 | 0.61 | 0.82 | 32 | V3S |
| 3 | 90 | 0.58 | 0.86 | 14 | empty |
| 4 | 213 | 0.51 | 0.76 | 29 | empty |
| 5 | 106 | 0.44 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 590 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6XIH · Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3… · the same entry in another collection · chain A against A, TM-score 1.00
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 6XIH · PDBe 6XIH · UniProt Q99683
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