MolNFT v1 · #102097 · protein
MAP4K4 in complex with inhibitor (compound 31), N-[3-(4- aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-YL)ACETAMIDE
4OBQ · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 in complex with inhibitor (compound 31), N-[3-(4…”. X-ray diffraction, 2 ligands (2QT, MG), 5 pockets (best druggability 0.82). MolNFT v1 #102097 on GenesisL1: 3D…
- PDB
- 4OBQ
- Type
- protein
- Length
- 568 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
- 2QT, MG
- Pockets
- 5 · best druggability 0.82
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 | 37% helix, 16% strand | O95819 |
| B | Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1) | protein | 293 | 38% helix, 16% strand | O95819 |
Ligands and binding sites
- 2QT · N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide · 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
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1023 | 0.82 | 0.83 | 113 | 2QT |
| 2 | 114 | 0.61 | 0.86 | 25 | empty |
| 3 | 99 | 0.53 | 0.83 | 19 | empty |
| 4 | 50 | 0.41 | 0.82 | 17 | empty |
| 5 | 55 | 0.33 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1379 Ų buried · 15 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 4OBQ · PDBe 4OBQ · UniProt O95819
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