MolNFT v1 · #122978 · protein
Glk co-crystal structure with aminopyrrolopyrimidine inhibitor
5J5T · Mitogen-activated protein kinase kinase kinase kinase 3: “Glk co-crystal structure with aminopyrrolopyrimidine inhibitor”. X-ray diffraction, 1 ligand (6G2), 2 pockets (best druggability 0.66). MolNFT v1 #122978 on GenesisL1: 3D…
- PDB
- 5J5T
- Type
- protein
- Length
- 298 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase kinase 3
- EC
- 2.7.11.1
- UniProt
- Q8IVH8
- Ligands
- 6G2
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase kinase 3 (EC 2.7.11.1) | protein | 298 | 40% helix, 15% strand | Q8IVH8 |
Ligands and binding sites
- 6G2 · 5-[2-(piperidin-4-yl)-1,3-thiazol-5-yl]-3-[(pyridin-4-yl)methoxy]pyridin-2-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 217 | 0.66 | 0.84 | 30 | 6G2 |
| 2 | 484 | 0.60 | 0.74 | 38 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 5J5T · GLK co-crystal structure with aminopyrrolopyrimidine inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q8IVH8 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.89
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 Q8IVH8
- Elsewhere: RCSB PDB 5J5T · PDBe 5J5T · UniProt Q8IVH8
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