MolNFT v1 · #58713 · protein
Crystal structure of the ERBB4 kinase in complex with lapatinib
3BBT · Receptor tyrosine-protein kinase erbb-4: “Crystal structure of the ERBB4 kinase in complex with lapatinib”. X-ray diffraction, 1 ligand (FMM), 5 pockets (best druggability 0.76). MolNFT v1 #58713 on GenesisL1: 3D structure, binding…
- PDB
- 3BBT
- Type
- protein
- Length
- 533 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Receptor tyrosine-protein kinase erbb-4
- EC
- 2.7.10.1
- UniProt
- Q15303
- Ligands
- FMM
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Receptor tyrosine-protein kinase erbb-4 (EC 2.7.10.1) | protein | 274 | 36% helix, 18% strand | Q15303 |
| D | Receptor tyrosine-protein kinase erbb-4 (EC 2.7.10.1) | protein | 259 | 39% helix, 19% strand | Q15303 |
Ligands and binding sites
- FMM · N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-[5-({[2-(methylsulfonyl)ethyl]amino}methyl)-2-furyl]-4-quinazolinamine · ligand · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 609 | 0.76 | 0.82 | 46 | empty |
| 2 | 583 | 0.75 | 0.82 | 61 | empty |
| 3 | 301 | 0.68 | 0.83 | 35 | FMM |
| 4 | 357 | 0.68 | 0.81 | 38 | FMM |
| 5 | 63 | 0.58 | 0.89 | 12 | empty |
Interfaces
1 interface between chains.
- B–D · 856 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3BBT · crystal structure of the ErbB4 kinase in complex with lapatinib · the same entry in another collection · chain B against B, TM-score 1.00
- Q15303 · AlphaFold monomer V2.0 prediction for receptor tyrosine-protein kinase erbb-4 (Q15303) · a predicted model of the same protein · chain D against A, TM-score 0.95
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 Q15303
- Elsewhere: RCSB PDB 3BBT · PDBe 3BBT · UniProt Q15303
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