MolNFT v1 · #180513 · protein
HPK1 in complex with compound 11
7L24 · Mitogen-activated protein kinase kinase kinase kinase 1: “HPK1 in complex with compound 11”. X-ray diffraction, 1 ligand (XHV), 14 pockets (best druggability 0.79). MolNFT v1 #180513 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7L24
- Type
- protein
- Length
- 1,111 residues
- Chains
- 4
- 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
- XHV
- Pockets
- 14 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 283 | 42% helix, 17% strand | Q92918 |
| B | Mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 271 | 42% helix, 16% strand | Q92918 |
| C | Mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 283 | 40% helix, 17% strand | Q92918 |
| D | Mitogen-activated protein kinase kinase kinase kinase 1 (EC 2.7.11.1) | protein | 274 | 45% helix, 16% strand | Q92918 |
Ligands and binding sites
- XHV · 6-(2-fluoro-6-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-c]pyridine · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 898 | 0.79 | 0.81 | 77 | XHV |
| 2 | 448 | 0.65 | 0.78 | 45 | XHV |
| 3 | 207 | 0.58 | 0.80 | 25 | XHV |
| 4 | 377 | 0.58 | 0.75 | 33 | empty |
| 5 | 381 | 0.57 | 0.74 | 37 | empty |
Interfaces
4 interfaces between chains.
- C–D · 335 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 284 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 216 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 181 Ų buried · 3 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 Q92918
- Elsewhere: RCSB PDB 7L24 · PDBe 7L24 · UniProt Q92918
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