MolNFT v1 · #112400 · protein
MAP4K4 in complex with inhibitor gne-495
4ZK5 · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 in complex with inhibitor gne-495”. X-ray diffraction, 2 ligands (4P4, MG), 7 pockets (best druggability 0.83). MolNFT v1 #112400 on GenesisL1: 3D structure, binding…
- PDB
- 4ZK5
- Type
- protein
- Length
- 580 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
- 4P4, MG
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 39% 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 | 286 | 39% helix, 15% strand | O95819 |
| B | Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1) | protein | 294 | 39% helix, 17% strand | O95819 |
Ligands and binding sites
- 4P4 · 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide · 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
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1114 | 0.83 | 0.84 | 128 | 4P4 |
| 2 | 57 | 0.69 | 0.96 | 17 | empty |
| 3 | 193 | 0.59 | 0.81 | 25 | empty |
| 4 | 91 | 0.50 | 0.83 | 20 | empty |
| 5 | 68 | 0.40 | 0.80 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1298 Ų buried · 14 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 4ZK5 · PDBe 4ZK5 · UniProt O95819
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