MolNFT v1 · #167853 · protein
Structure of ABCG2 bound to mitoxantrone
6VXI · Broad substrate specificity ATP-binding cassette…: “Structure of ABCG2 bound to mitoxantrone”. Electron microscopy, 2 ligands (CLR, MIX), 12 pockets (best druggability 0.84). MolNFT v1 #167853 on GenesisL1: 3D structure, binding…
- PDB
- 6VXI
- Type
- protein
- Length
- 1,132 residues
- Chains
- 2
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Broad substrate specificity ATP-binding cassette transporter ABCG2
- EC
- 7.6.2.2
- UniProt
- Q9UNQ0
- Ligands
- CLR, MIX
- Pockets
- 12 · best druggability 0.84
Structure
electron microscopy · 1 distinct chain · 47% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Broad substrate specificity ATP-binding cassette transporter ABCG2 (EC 7.6.2.2) | protein | 566 | 47% helix, 10% strand | Q9UNQ0 |
Ligands and binding sites
- CLR · Cholesterol · ligand · 2 copies · chains A, B
- MIX · 1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl) amino]ethyl}amino)-9,10-anthracenedione · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 327 | 0.84 | 0.94 | 36 | empty |
| 2 | 716 | 0.77 | 0.82 | 64 | MIX |
| 3 | 715 | 0.70 | 0.77 | 68 | empty |
| 4 | 419 | 0.70 | 0.81 | 33 | empty |
| 5 | 402 | 0.68 | 0.80 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 2312 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
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 6VXI · PDBe 6VXI · UniProt Q9UNQ0
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