MolNFT v1 · #107236 · protein
MAP4K4 bound to inhibitor compound 1
4U41 · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 bound to inhibitor compound 1”. X-ray diffraction, 2 ligands (3C8, MG), 4 pockets (best druggability 0.79). MolNFT v1 #107236 on GenesisL1: 3D structure, binding sites…
- PDB
- 4U41
- Type
- protein
- Length
- 572 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase kinase 4
- EC
- 2.7.11.1
- UniProt
- O95819
- Ligands
- 3C8, MG
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1) | protein | 275 | 39% helix, 16% strand | O95819 |
| B | Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1) | protein | 297 | 36% helix, 16% strand | O95819 |
Ligands and binding sites
- 3C8 · 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine · ligand · chains A
- MG · Magnesium ion · metal · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 790 | 0.79 | 0.83 | 85 | 3C8 |
| 2 | 500 | 0.76 | 0.84 | 63 | empty |
| 3 | 67 | 0.51 | 0.85 | 18 | empty |
| 4 | 70 | 0.40 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1310 Ų buried · 18 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 O95819
- Elsewhere: RCSB PDB 4U41 · PDBe 4U41 · UniProt O95819
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