MolNFT v1 · #97335 · protein
Focal adhesion kinase catalytic domain in complex with 1-(5-tert- butyl-2-P-tolyl-2H-pyrazol-3-yl)-3-(4-pyridin-3- yl-phenyl)-urea
4KAO · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with 1-(5-tert…”. X-ray diffraction, 2 ligands (KAO, SO4), 4 pockets (best druggability 0.70). MolNFT v1 #97335 on GenesisL1: 3D structure, binding sites…
- PDB
- 4KAO
- Type
- protein
- Length
- 506 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Focal adhesion kinase 1
- EC
- 2.7.10.2
- UniProt
- Q05397
- Ligands
- KAO, SO4
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 252 | 44% helix, 18% strand | Q05397 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 254 | 43% helix, 18% strand | Q05397 |
Ligands and binding sites
- KAO · 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 460 | 0.70 | 0.80 | 48 | KAO |
| 2 | 412 | 0.69 | 0.80 | 36 | KAO |
| 3 | 207 | 0.48 | 0.75 | 27 | empty |
| 4 | 62 | 0.29 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 346 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
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 Q05397
- Elsewhere: RCSB PDB 4KAO · PDBe 4KAO · UniProt Q05397
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