MolNFT v1 · #151267 · protein
Cryo-EM structure of the human ABCG2-MZ29-Fab complex with cholesterol and pe lipids docked
6HIJ · ATP-binding cassette sub-family G member 2: “Cryo-EM structure of the human ABCG2-MZ29-Fab complex with cholesterol and pe lipids docked”. Electron microscopy, 3 ligands (CLR, PEE, BWQ), 15 pockets (best druggability 0.82). MolNFT…
- PDB
- 6HIJ
- Type
- protein
- Length
- 1,144 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATP-binding cassette sub-family G member 2
- UniProt
- Q9UNQ0
- Ligands
- CLR, PEE, BWQ
- Pockets
- 15 · best druggability 0.82
Structure
electron microscopy · 1 distinct chain · 54% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ATP-binding cassette sub-family G member 2 | protein | 572 | 54% helix, 11% strand | Q9UNQ0 |
Ligands and binding sites
- CLR · Cholesterol · ligand · 10 copies · chains A, B
- PEE · 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine · ligand · 8 copies · chains A, B
- BWQ · ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 321 | 0.82 | 0.92 | 36 | empty |
| 2 | 1169 | 0.77 | 0.79 | 75 | BWQ |
| 3 | 334 | 0.69 | 0.83 | 43 | empty |
| 4 | 313 | 0.68 | 0.82 | 33 | empty |
| 5 | 332 | 0.66 | 0.81 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 2540 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 2 covalent (disulfide, covalent ligand).
Compared structures
- 6HIJ · Cryo-EM structure of the human ABCG2-MZ29-Fab complex with cholesterol and PE lipids… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UNQ0 · AlphaFold monomer V2.0 prediction for broad substrate specificity ATP-binding cassette… · a predicted model of the same protein · chain B against A, TM-score 0.90
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 Q9UNQ0
- Elsewhere: RCSB PDB 6HIJ · PDBe 6HIJ · UniProt Q9UNQ0
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.