MolNFT v1 · #153819 · protein
Crystal structure of FLT3 in complex with gilteritinib
6JQR · Receptor-type tyrosine-protein kinase FLT3,RECEPTOR-type…: “Crystal structure of FLT3 in complex with gilteritinib”. X-ray diffraction, 2 ligands (C6F, SO4), 3 pockets (best druggability 0.70). MolNFT v1 #153819 on GenesisL1: 3D…
- PDB
- 6JQR
- Type
- protein
- Length
- 301 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Receptor-type tyrosine-protein kinase FLT3,RECEPTOR-type tyrosine-protein kinase FLT3
- EC
- 2.7.10.1
- UniProt
- P36888
- Ligands
- C6F, SO4
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Receptor-type tyrosine-protein kinase FLT3,RECEPTOR-type tyrosine-protein kinase FLT3 (EC 2.7.10.1) | protein | 301 | 39% helix, 22% strand | P36888 |
Ligands and binding sites
- C6F · 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl) piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino) pyrazine-2-carboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
- CXS · 3-cyclohexyl-1-propylsulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 537 | 0.70 | 0.79 | 62 | C6F |
| 2 | 79 | 0.42 | 0.80 | 19 | empty |
| 3 | 84 | 0.40 | 0.78 | 16 | empty |
Compared structures
- 6JQR · Crystal structure of FLT3 in complex with gilteritinib · the same entry in another collection · chain A against A, TM-score 1.00
- P36888 · AlphaFold monomer V2.0 prediction for receptor-type tyrosine-protein kinase FLT3 (P36888) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P36888
- Elsewhere: RCSB PDB 6JQR · PDBe 6JQR · UniProt P36888
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