MolNFT v1 · #164990 · protein
Crystal structure of EGFR T790M/V948R in complex with covalent pyrrolopyrimidine 14D
6TFU · Epidermal growth factor receptor: “Crystal structure of EGFR T790M/V948R in complex with covalent pyrrolopyrimidine 14D”. X-ray diffraction, 2 ligands (N7K, SO4), 3 pockets (best druggability 0.82). MolNFT v1 #164990 on GenesisL1…
- PDB
- 6TFU
- Type
- protein
- Length
- 527 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epidermal growth factor receptor
- EC
- 2.7.10.1
- UniProt
- P00533
- Ligands
- N7K, SO4
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 267 | 42% helix, 19% strand | P00533 |
| B | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 260 | 42% helix, 19% strand | P00533 |
Ligands and binding sites
- N7K · ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 990 | 0.82 | 0.83 | 122 | SO4, N7K |
| 2 | 476 | 0.70 | 0.80 | 57 | N7K |
| 3 | 118 | 0.45 | 0.77 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1206 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6TFU · Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d · the same entry in another collection · chain A against A, TM-score 1.00
- P00533 · AlphaFold monomer V2.0 prediction for epidermal growth factor receptor (P00533) · a predicted model of the same protein · chain B 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 P00533
- Elsewhere: RCSB PDB 6TFU · PDBe 6TFU · UniProt P00533
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