MolNFT v1 · #153923 · protein
Crystal structure of zak in complex with compound 6K
6JUT · Mitogen-activated protein kinase kinase kinase mlt: “Crystal structure of zak in complex with compound 6K”. X-ray diffraction, 1 ligand (C9O), 2 pockets (best druggability 0.76). MolNFT v1 #153923 on GenesisL1: 3D structure, binding…
- PDB
- 6JUT
- Type
- protein
- Length
- 297 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
- C9O
- Pockets
- 2 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase mlt (EC 2.7.11.25) | protein | 297 | 47% helix, 15% strand | Q9NYL2 |
Ligands and binding sites
- C9O · ~{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]-3-bromanyl-benzenesulfonamide · 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 | 670 | 0.76 | 0.81 | 64 | C9O |
| 2 | 50 | 0.30 | 0.76 | 20 | empty |
Compared structures
- 6JUT · Crystal structure of ZAK in complex with compound 6k · 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 0.96
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 6JUT · PDBe 6JUT · UniProt Q9NYL2
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