MolNFT v1 · #126691 · protein
Crystal structure of melk in complex with an inhibitor
5MAF · Maternal embryonic leucine zipper kinase: “Crystal structure of melk in complex with an inhibitor”. X-ray diffraction, 2 ligands (XIN, CL), 2 pockets (best druggability 0.66). MolNFT v1 #126691 on GenesisL1: 3D structure, binding…
- PDB
- 5MAF
- Type
- protein
- Length
- 315 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maternal embryonic leucine zipper kinase
- EC
- 2.7.11.1, 2.7.10.2
- UniProt
- Q14680
- Ligands
- XIN, CL
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maternal embryonic leucine zipper kinase (EC 2.7.11.1, 2.7.10.2) | protein | 315 | 41% helix, 15% strand | Q14680 |
Ligands and binding sites
- XIN · Methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl) acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate · ligand · chains A
- CL · Chloride ion · ion · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 288 | 0.66 | 0.82 | 37 | XIN |
| 2 | 299 | 0.62 | 0.79 | 41 | DMS, CL |
Compared structures
- 5MAF · Crystal structure of MELK in complex with an inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q14680 · AlphaFold monomer V2.0 prediction for maternal embryonic leucine zipper kinase (Q14680) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q14680
- Elsewhere: RCSB PDB 5MAF · PDBe 5MAF · UniProt Q14680
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