MolNFT v1 · #102095 · protein
MAP4K4 in complex with inhibitor (compound 22), 6-(3-chlorophenyl) quinazolin-4-amine
4OBO · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 in complex with inhibitor (compound 22), 6-(3-chlorophenyl) quinazolin-4-amine”. X-ray diffraction, 2 ligands (2QV, NA), 6 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 4OBO
- 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
- 2QV, NA
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 17% 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, 18% strand | O95819 |
| B | Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1) | protein | 297 | 38% helix, 15% strand | O95819 |
Ligands and binding sites
- 2QV · 6-(3-chlorophenyl)quinazolin-4-amine · ligand · chains A
- NA · Sodium ion · metal · 2 copies · chains A, B
- 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
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 517 | 0.77 | 0.84 | 62 | empty |
| 2 | 612 | 0.77 | 0.83 | 70 | 2QV |
| 3 | 224 | 0.62 | 0.82 | 32 | empty |
| 4 | 59 | 0.48 | 0.85 | 18 | empty |
| 5 | 74 | 0.40 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1339 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4OBO · MAP4K4 in complex with inhibitor (compound 22), 6-(3-CHLOROPHENYL)QUINAZOLIN-4-AMINE · the same entry in another collection · chain A against A, TM-score 1.00
- O95819 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.94
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 4OBO · PDBe 4OBO · UniProt O95819
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