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Crystal structures of ASK1-inhibitor complexes
Analyse Crystal structures of ASK1-inhibitor complexes in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BF2
- Type
- protein
- Length
- 505 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 5
- EC
- 2.7.12.2
- UniProt
- Q99683
- Ligands
- STU
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.12.2) | protein | 253 | 39% helix, 21% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.12.2) | protein | 252 | 40% helix, 21% strand | Q99683 |
Ligands and binding sites
- STU · Staurosporine · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A
- ACT · Acetate ion · additive · chains 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 | 257 | 0.66 | 0.82 | 30 | STU |
| 2 | 257 | 0.64 | 0.81 | 32 | STU |
| 3 | 345 | 0.60 | 0.77 | 40 | empty |
| 4 | 52 | 0.35 | 0.79 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 141 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 4BF2 · PDBe 4BF2 · UniProt Q99683
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