Research workbench
Encequidar-bound human P-glycoprotein in complex with UIC2-Fab
Analyse Encequidar-bound human P-glycoprotein in complex with UIC2-Fab in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7O9W
- Type
- protein
- Length
- 1,614 residues
- Chains
- 3
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein 1; UIC2 Fab-fragment light chain; UIC2 Fab-fragment heavy…
- EC
- 7.6.2.2, 7.6.2.1
- UniProt
- P08183
- Ligands
- V5Q
- Pockets
- 20 · best druggability 0.85
Structure
electron microscopy · 3 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multidrug resistance protein 1 (EC 7.6.2.2, 7.6.2.1) | protein | 1169 | 63% helix, 8% strand | P08183 |
| B | UIC2 Fab-fragment light chain | protein | 220 | 4% helix, 36% strand | — |
| C | UIC2 Fab-fragment heavy chain | protein | 225 | 3% helix, 44% strand | — |
Ligands and binding sites
- V5Q · ~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide · ligand · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 597 | 0.85 | 0.90 | 61 | V5Q |
| 2 | 469 | 0.79 | 0.86 | 48 | empty |
| 3 | 197 | 0.72 | 0.88 | 30 | empty |
| 4 | 61 | 0.68 | 0.95 | 20 | empty |
| 5 | 113 | 0.65 | 0.88 | 28 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1985 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 843 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 171 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 7O9W · Encequidar-bound human P-glycoprotein in complex with UIC2-Fab · the same entry in another collection · chain A against A, TM-score 1.00
- P08183 · AlphaFold monomer V2.0 prediction for ATP-dependent translocase ABCB1 (P08183) · a predicted model of the same protein · chain A 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 P08183
- Elsewhere: RCSB PDB 7O9W · PDBe 7O9W · UniProt P08183
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.