MolNFT v1 · #90184 · protein
Structure of focal adhesion kinase catalytic domain in complex with novel allosteric inhibitor
4EBV · Focal adhesion kinase 1: “Structure of focal adhesion kinase catalytic domain in complex with novel allosteric inhibitor”. X-ray diffraction, 1 ligand (0O7), 1 pocket (best druggability 0.78). MolNFT v1 #90184 on GenesisL1: 3D…
- PDB
- 4EBV
- Type
- protein
- Length
- 262 residues
- Chains
- 1
- 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
- 0O7
- Pockets
- 1 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 262 | 44% helix, 19% strand | Q05397 |
Ligands and binding sites
- 0O7 · 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide · ligand · chains A
- IPA · Isopropyl alcohol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 534 | 0.78 | 0.85 | 51 | 0O7, IPA |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 4EBV · Structure of Focal Adhesion Kinase catalytic domain in complex with novel allosteric… · the same entry in another collection · chain A against A, TM-score 1.00
- Q05397 · AlphaFold monomer V2.0 prediction for focal adhesion kinase 1 (Q05397) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 4EBV · PDBe 4EBV · UniProt Q05397
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