MolNFT v1 · #124320 · protein
PAK1 in complex with 7-azaindole inhibitor
5KBR · SERINE/THREONINE-protein kinase pak 1: “PAK1 in complex with 7-azaindole inhibitor”. X-ray diffraction, 1 ligand (IPW), 4 pockets (best druggability 0.65). MolNFT v1 #124320 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5KBR
- Type
- protein
- Length
- 519 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase pak 1
- EC
- 2.7.11.1
- UniProt
- Q13153
- Ligands
- IPW
- Pockets
- 4 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase pak 1 (EC 2.7.11.1) | protein | 259 | 43% helix, 12% strand | Q13153 |
| B | SERINE/THREONINE-protein kinase pak 1 (EC 2.7.11.1) | protein | 260 | 42% helix, 15% strand | Q13153 |
Ligands and binding sites
- IPW · (4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 342 | 0.65 | 0.80 | 46 | IPW |
| 2 | 319 | 0.63 | 0.79 | 34 | IPW |
| 3 | 139 | 0.51 | 0.80 | 18 | empty |
| 4 | 51 | 0.29 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 303 Ų buried · 1 hydrogen bond · 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 Q13153
- Elsewhere: RCSB PDB 5KBR · PDBe 5KBR · UniProt Q13153
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.