Research workbench
Drug resistant csrc kinase domain in complex with inhibitor RL45 (type II)
Analyse Drug resistant csrc kinase domain in complex with inhibitor RL45 (type II) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3F3W
- Type
- protein
- Length
- 521 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proto-oncogene tyrosine-protein kinase src
- EC
- 2.7.10.2
- UniProt
- P00523
- Ligands
- 1BU
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proto-oncogene tyrosine-protein kinase src (EC 2.7.10.2) | protein | 261 | 41% helix, 17% strand | P00523 |
| B | Proto-oncogene tyrosine-protein kinase src (EC 2.7.10.2) | protein | 260 | 42% helix, 18% strand | P00523 |
Ligands and binding sites
- 1BU · 1-{4-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(3-methylphenyl)-1H-pyrazol-5-yl]urea · 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 | 718 | 0.72 | 0.78 | 63 | 1BU |
| 2 | 414 | 0.67 | 0.79 | 41 | 1BU |
| 3 | 324 | 0.57 | 0.76 | 31 | empty |
| 4 | 100 | 0.33 | 0.73 | 20 | empty |
| 5 | 60 | 0.31 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 355 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3F3W · Drug resistant cSrc kinase domain in complex with inhibitor RL45 (Type II) · 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 P00523
- Elsewhere: RCSB PDB 3F3W · PDBe 3F3W · UniProt P00523
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