Research workbench
Structure of ASK1 bound to bio-1772961
Analyse Structure of ASK1 bound to bio-1772961 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6VRE
- Type
- protein
- Length
- 521 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
- RFG
- Pockets
- 3 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 40% 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 | 261 | 40% helix, 21% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 260 | 40% helix, 22% strand | Q99683 |
Ligands and binding sites
- RFG · 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 445 | 0.63 | 0.77 | 55 | empty |
| 2 | 175 | 0.61 | 0.83 | 23 | RFG |
| 3 | 150 | 0.61 | 0.84 | 25 | RFG |
Interfaces
1 interface between chains.
- A–B · 169 Ų buried · 2 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 6VRE · PDBe 6VRE · UniProt Q99683
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