MolNFT v1 · #88685 · protein
Structure of melk in complex with inhibitors
4D2P · Maternal embryonic leucine zipper kinase: “Structure of melk in complex with inhibitors”. X-ray diffraction, 1 ligand (6Z7), 20 pockets (best druggability 0.84). MolNFT v1 #88685 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4D2P
- Type
- protein
- Length
- 1,269 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maternal embryonic leucine zipper kinase
- EC
- 2.7.11.1
- UniProt
- Q14680
- Ligands
- 6Z7
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maternal embryonic leucine zipper kinase (EC 2.7.11.1) | protein | 313 | 42% helix, 14% strand | Q14680 |
| B | Maternal embryonic leucine zipper kinase (EC 2.7.11.1) | protein | 323 | 42% helix, 13% strand | Q14680 |
| C | Maternal embryonic leucine zipper kinase (EC 2.7.11.1) | protein | 316 | 38% helix, 14% strand | Q14680 |
| D | Maternal embryonic leucine zipper kinase (EC 2.7.11.1) | protein | 317 | 35% helix, 15% strand | Q14680 |
Ligands and binding sites
- 6Z7 · 7-({4-[(3-hydroxy-5-methoxyphenyl)amino]benzoyl}amino)-1,2,3,4-tetrahydroisoquinolinium · ligand · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 753 | 0.84 | 0.87 | 75 | 6Z7 |
| 2 | 739 | 0.83 | 0.86 | 82 | 6Z7 |
| 3 | 507 | 0.81 | 0.88 | 54 | 6Z7 |
| 4 | 391 | 0.81 | 0.89 | 51 | 6Z7 |
| 5 | 157 | 0.72 | 0.90 | 30 | empty |
Interfaces
5 interfaces between chains.
- B–C · 1415 Ų buried · 15 hydrogen bonds · protein-protein
- A–D · 1192 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 486 Ų buried · 2 hydrogen bonds · protein-protein
- A–B · 374 Ų buried · 4 hydrogen bonds · protein-protein
- B–D · 31 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 4D2P · PDBe 4D2P · UniProt Q14680
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