MolNFT v1 · #161432 · protein
Nanodisc reconstituted human-mouse chimeric ABCB1 (ABCB1HM)-eq mutant in complex with UIC2 Fab and zosuquidar.
6QEE · ABCB1HM-eq: “Nanodisc reconstituted human-mouse chimeric ABCB1 (ABCB1HM)-eq mutant in complex with UIC2 Fab and zosuquidar.”. Electron microscopy, 4 ligands (CLR, ZQU, 3PE), 20 pockets (best druggability 0.79). MolNFT v1 #161432 on…
- PDB
- 6QEE
- Type
- protein
- Length
- 1,627 residues
- Chains
- 3
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABCB1HM-eq; UIC2 antigen binding fragment light chain; UIC2 antigen binding fragment…
- Ligands
- CLR, ZQU, 3PE, NAG
- Pockets
- 20 · best druggability 0.79
Structure
electron microscopy · 3 distinct chains · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ABCB1HM-eq | protein | 1182 | 59% helix, 7% strand | — |
| B | UIC2 antigen binding fragment light chain | protein | 220 | 4% helix, 35% strand | — |
| C | UIC2 antigen binding fragment heavy chain | protein | 225 | 0% helix, 40% strand | — |
Ligands and binding sites
- CLR · Cholesterol · ligand · 7 copies · chains A
- ZQU · Zosuquidar · ligand · 2 copies · chains A
- 3PE · 1,2-diacyl-sn-glycero-3-phosphoethanolamine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 207 | 0.79 | 0.93 | 30 | empty |
| 2 | 228 | 0.78 | 0.92 | 48 | empty |
| 3 | 167 | 0.76 | 0.92 | 29 | ZQU |
| 4 | 236 | 0.69 | 0.86 | 35 | empty |
| 5 | 318 | 0.67 | 0.82 | 37 | empty |
Interfaces
3 interfaces between chains.
- B–C · 2118 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 902 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 251 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 6QEE · Nanodisc reconstituted Human-mouse chimeric ABCB1 (ABCB1HM)-EQ mutant in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 6QEE · PDBe 6QEE
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