MolNFT v1 · #110818 · protein
Crystal structure of cot kinase domain in complex with 5-(5-(1H-indol- 3-yl)-1H-PYRROLO[2,3-B]PYRIDIN-3-yl)-1,3,4-oxadiazol-2-amine
4Y85 · Mitogen-activated protein kinase kinase kinase 8: “Crystal structure of cot kinase domain in complex with 5-(5-(1H-indol…”. X-ray diffraction, 1 ligand (499), 7 pockets (best druggability 0.73). MolNFT v1 #110818 on GenesisL1: 3D…
- PDB
- 4Y85
- Type
- protein
- Length
- 916 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 8
- EC
- 2.7.11.25
- UniProt
- P41279
- Ligands
- 499
- Pockets
- 7 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 8 (EC 2.7.11.25) | protein | 307 | 34% helix, 19% strand | P41279 |
| B | Mitogen-activated protein kinase kinase kinase 8 (EC 2.7.11.25) | protein | 306 | 35% helix, 19% strand | P41279 |
| C | Mitogen-activated protein kinase kinase kinase 8 (EC 2.7.11.25) | protein | 303 | 34% helix, 19% strand | P41279 |
Ligands and binding sites
- 499 · 5-[5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-amine · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 182 | 0.73 | 0.90 | 34 | 499 |
| 2 | 165 | 0.72 | 0.90 | 28 | 499 |
| 3 | 198 | 0.70 | 0.87 | 34 | 499 |
| 4 | 477 | 0.69 | 0.79 | 75 | empty |
| 5 | 117 | 0.51 | 0.81 | 18 | empty |
Interfaces
2 interfaces between chains.
- A–C · 928 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 463 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4Y85 · Crystal structure of COT kinase domain in complex with… · the same entry in another collection · chain B against B, TM-score 1.00
- P41279 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 8… · a predicted model of the same protein · chain B 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 P41279
- Elsewhere: RCSB PDB 4Y85 · PDBe 4Y85 · UniProt P41279
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.