Research workbench
Structure-based design of thienobenzoxepin inhibitors of PI3-kinase
Analyse Structure-based design of thienobenzoxepin inhibitors of PI3-kinase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3R7R
- Type
- protein
- Length
- 838 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- EC
- 2.7.1.153
- UniProt
- P48736
- Ligands
- FAZ
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (EC 2.7.1.153) | protein | 838 | 45% helix, 17% strand | P48736 |
Ligands and binding sites
- FAZ · 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1122 | 0.82 | 0.83 | 76 | empty |
| 2 | 93 | 0.75 | 0.97 | 31 | empty |
| 3 | 428 | 0.66 | 0.78 | 40 | FAZ |
| 4 | 292 | 0.64 | 0.81 | 35 | empty |
| 5 | 189 | 0.60 | 0.82 | 36 | empty |
Compared structures
- 3R7R · Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase · the same entry in another collection · chain A against A, TM-score 1.00
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 P48736
- Elsewhere: RCSB PDB 3R7R · PDBe 3R7R · UniProt P48736
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