MolNFT v1 · #102096 · protein
MAP4K4 in complex with inhibitor (compound 29), 6-(2-fluoropyridin-4- YL)PYRIDO[3,2-D]PYRIMIDIN-4-amine
4OBP · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 in complex with inhibitor (compound 29), 6-(2-fluoropyridin-4- YL)PYRIDO[3,2-D]PYRIMIDIN-4-amine”. X-ray diffraction, 2 ligands (2QU, MG), 7 pockets (best druggability…
- PDB
- 4OBP
- Type
- protein
- Length
- 575 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
- 2QU, MG
- Pockets
- 7 · best druggability 0.74
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 | 285 | 38% helix, 16% strand | O95819 |
| B | Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1) | protein | 290 | 40% helix, 16% strand | O95819 |
Ligands and binding sites
- 2QU · 6-(2-fluoropyridin-4-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
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 513 | 0.74 | 0.82 | 50 | empty |
| 2 | 364 | 0.73 | 0.85 | 40 | empty |
| 3 | 379 | 0.67 | 0.80 | 41 | 2QU |
| 4 | 50 | 0.66 | 0.95 | 18 | empty |
| 5 | 338 | 0.60 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1435 Ų buried · 21 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 4OBP · PDBe 4OBP · UniProt O95819
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