MolNFT v1 · #139956 · protein
Crystal structure of PAK4 in complex with inhibitor CZH226
5XVG · SERINE/THREONINE-protein kinase pak 4: “Crystal structure of PAK4 in complex with inhibitor CZH226”. X-ray diffraction, 1 ligand (8FX), 4 pockets (best druggability 0.66). MolNFT v1 #139956 on GenesisL1: 3D structure, binding sites…
- PDB
- 5XVG
- Type
- protein
- Length
- 293 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase pak 4
- EC
- 2.7.11.1
- UniProt
- O96013
- Ligands
- 8FX
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase pak 4 (EC 2.7.11.1) | protein | 293 | 41% helix, 18% strand | O96013 |
Ligands and binding sites
- 8FX · [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl) amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone · ligand · chains A
- EOH · Ethanol · additive · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 207 | 0.66 | 0.85 | 33 | 8FX, EOH |
| 2 | 60 | 0.40 | 0.81 | 13 | empty |
| 3 | 71 | 0.37 | 0.78 | 16 | empty |
| 4 | 73 | 0.36 | 0.77 | 20 | EOH |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 5XVG · Crystal Structure of PAK4 in complex with inhibitor CZH226 · the same entry in another collection · chain A against A, TM-score 1.00
- O96013 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase pak 4 (O96013) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 O96013
- Elsewhere: RCSB PDB 5XVG · PDBe 5XVG · UniProt O96013
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