MolNFT v1 · #88775 · protein
Focal adhesion kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor
4D58: “Focal adhesion kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor”. X-ray diffraction, 2 ligands (BI9, SO4), 4 pockets (best druggability 0.75). MolNFT v1 #88775 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4D58
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Focal adhesion kinase
- EC
- 2.7.10.2
- UniProt
- Q00944
- Ligands
- BI9, SO4
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase (EC 2.7.10.2) | protein | 255 | 44% helix, 17% strand | Q00944 |
| B | Focal adhesion kinase (EC 2.7.10.2) | protein | 261 | 45% helix, 19% strand | Q00944 |
Ligands and binding sites
- BI9 · 2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl) amino]pyrimidin-4-yl}amino)-N-methylbenzamide · ligand · chains B
- SO4 · Sulfate ion · ion · 3 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1004 | 0.75 | 0.78 | 96 | SO4 |
| 2 | 200 | 0.60 | 0.81 | 27 | BI9 |
| 3 | 126 | 0.43 | 0.76 | 19 | empty |
| 4 | 53 | 0.25 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 588 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4D58 · Focal Adhesion Kinase catalytic domain in complex with bis-anilino pyrimidine inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q00944 · AlphaFold monomer V2.0 prediction for focal adhesion kinase 1 (Q00944) · 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 Q00944
- Elsewhere: RCSB PDB 4D58 · PDBe 4D58 · UniProt Q00944
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