MolNFT v1 · #153924 · protein
Crystal structure of zak in complex with compound 6R
6JUU · Mitogen-activated protein kinase kinase kinase mlt: “Crystal structure of zak in complex with compound 6R”. X-ray diffraction, 1 ligand (C9R), 2 pockets (best druggability 0.72). MolNFT v1 #153924 on GenesisL1: 3D structure, binding…
- PDB
- 6JUU
- Type
- protein
- Length
- 292 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase mlt
- EC
- 2.7.11.25
- UniProt
- Q9NYL2
- Ligands
- C9R
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase mlt (EC 2.7.11.25) | protein | 292 | 49% helix, 14% strand | Q9NYL2 |
Ligands and binding sites
- C9R · ~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]naphthalene-1-sulfonamide · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 468 | 0.72 | 0.81 | 63 | C9R |
| 2 | 84 | 0.39 | 0.78 | 12 | empty |
Compared structures
- 6JUU · Crystal structure of ZAK in complex with compound 6r · the same entry in another collection · chain A against A, TM-score 1.00
- Q9NYL2 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 20… · a predicted model of the same protein · chain A against A, TM-score 0.94
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 Q9NYL2
- Elsewhere: RCSB PDB 6JUU · PDBe 6JUU · UniProt Q9NYL2
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