MolNFT v1 · #179589 · protein
Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4- {[(1S)-2-hydroxy-1-PHENYLETHYL]AMINO}-5-(1,3,4-oxadiazol-2-yl) pyrimidin-2-YL]AMINO}-3,3-dimethyl-2-benzofuran-1(3H)-one
7KAC · Isoform 2 of mitogen-activated protein kinase kinase kinase…: “Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4…”. X-ray diffraction, 1 ligand (W9D), 6 pockets (best druggability 0.68). MolNFT v1 #179589 on GenesisL1…
- PDB
- 7KAC
- Type
- protein
- Length
- 571 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoform 2 of mitogen-activated protein kinase kinase kinase kinase 1
- EC
- 2.7.11.1
- UniProt
- Q92918
- Ligands
- W9D
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoform 2 of mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 283 | 37% helix, 17% strand | Q92918 |
| B | Isoform 2 of mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 288 | 42% helix, 16% strand | Q92918 |
Ligands and binding sites
- W9D · 5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one · ligand · 2 copies · chains A, B
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 | 496 | 0.68 | 0.78 | 52 | W9D |
| 2 | 411 | 0.63 | 0.78 | 48 | W9D |
| 3 | 410 | 0.58 | 0.75 | 35 | empty |
| 4 | 157 | 0.47 | 0.76 | 21 | empty |
| 5 | 112 | 0.46 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1930 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 7KAC · Crystal structure of HPK1 (MAP4K1) kinase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q92918 · 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 0.89
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 Q92918
- Elsewhere: RCSB PDB 7KAC · PDBe 7KAC · UniProt Q92918
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.