MolNFT v1 · #93157 · protein
Focal adhesion kinase catalytic domain in complex with N-{3-[(5-cyano- 2-phenyl-1H-PYRROLO[2,3-B]PYRIDIN-4-ylamino)- methyl]-pyridin-2-yl}- N-methyl-methanesulfonamide
4GU6 · Focal adhesion kinase 1: “Focal adhesion kinase catalytic domain in complex with N-{3-[(5-cyano…”. X-ray diffraction, 1 ligand (10N), 5 pockets (best druggability 0.65). MolNFT v1 #93157 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4GU6
- Type
- protein
- Length
- 529 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
- 10N
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 271 | 44% helix, 17% strand | Q05397 |
| B | Focal adhesion kinase 1 (EC 2.7.10.2) | protein | 258 | 43% helix, 20% strand | Q05397 |
Ligands and binding sites
- 10N · N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 354 | 0.65 | 0.80 | 45 | 10N |
| 2 | 193 | 0.62 | 0.83 | 25 | 10N |
| 3 | 239 | 0.53 | 0.77 | 38 | empty |
| 4 | 62 | 0.33 | 0.77 | 20 | empty |
| 5 | 51 | 0.25 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 564 Ų buried · 14 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 4GU6 · PDBe 4GU6 · UniProt Q05397
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