MolNFT v1 · #141813 · protein
Crystal structure of PAK4 in complex with inhibitor CZG353
5ZJW · SERINE/THREONINE-protein kinase pak 4: “Crystal structure of PAK4 in complex with inhibitor CZG353”. X-ray diffraction, 2 ligands (9EO, BCT), 2 pockets (best druggability 0.72). MolNFT v1 #141813 on GenesisL1: 3D structure, binding…
- PDB
- 5ZJW
- 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
- 9EO, BCT
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 40% 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 | 40% helix, 18% strand | O96013 |
Ligands and binding sites
- 9EO · (3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide · ligand · chains A
- BCT · Bicarbonate ion · ligand · chains A
- EDO · 1,2-ethanediol · additive · 8 copies · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 382 | 0.72 | 0.83 | 50 | 9EO, EDO |
| 2 | 61 | 0.35 | 0.78 | 15 | empty |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 5ZJW · Crystal Structure of PAK4 in complex with inhibitor CZg353 · 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 5ZJW · PDBe 5ZJW · UniProt O96013
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