MolNFT v1 · #187535 · protein
Crystal structure of HPK1 (MAP4K1) complex with inhibitor a-745
7SIU · Mitogen-activated protein kinase kinase kinase kinase 1: “Crystal structure of HPK1 (MAP4K1) complex with inhibitor a-745”. X-ray diffraction, 2 ligands (9ID, SO4), 3 pockets (best druggability 0.86). MolNFT v1 #187535 on GenesisL1…
- PDB
- 7SIU
- Type
- protein
- Length
- 579 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase kinase 1
- EC
- 2.7.11.1
- UniProt
- Q92918
- Ligands
- 9ID, SO4
- Pockets
- 3 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 295 | 42% helix, 17% strand | Q92918 |
| B | Mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 284 | 43% helix, 17% strand | Q92918 |
Ligands and binding sites
- 9ID · 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 835 | 0.86 | 0.89 | 109 | 9ID, SO4 |
| 2 | 445 | 0.78 | 0.86 | 52 | 9ID |
| 3 | 121 | 0.53 | 0.81 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2804 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 7SIU · Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 · the same entry in another collection · chain A against A, TM-score 1.00
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 7SIU · PDBe 7SIU · UniProt Q92918
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