MolNFT v1 · #163613 · protein
Crystal structure of EGFR-T790M/C797S in complex with covalent pyrrolopyrimidine 19G
6S89 · Epidermal growth factor receptor: “Crystal structure of EGFR-T790M/C797S in complex with covalent pyrrolopyrimidine 19G”. X-ray diffraction, 1 ligand (L0Q), 2 pockets (best druggability 0.58). MolNFT v1 #163613 on GenesisL1: 3D…
- PDB
- 6S89
- Type
- protein
- Length
- 310 residues
- Chains
- 1
- 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
- L0Q
- Pockets
- 2 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epidermal growth factor receptor (EC 2.7.10.1) | protein | 310 | 37% helix, 20% strand | P00533 |
Ligands and binding sites
- L0Q · ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide · ligand · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 357 | 0.58 | 0.76 | 43 | L0Q |
| 2 | 86 | 0.47 | 0.81 | 14 | empty |
Compared structures
- 6S89 · Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g · 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 A against A, TM-score 0.93
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 6S89 · PDBe 6S89 · UniProt P00533
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