Research workbench
Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and zosuquidar
Analyse Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and zosuquidar in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7A6F
- Type
- protein
- Length
- 1,596 residues
- Chains
- 3
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein 1; MRK16 Fab-fragment light chain; MRK16 Fab-fragment heavy…
- EC
- 7.6.2.2, 7.6.2.1
- UniProt
- P08183
- Ligands
- CLR, ZQU
- Pockets
- 20 · best druggability 0.88
Structure
electron microscopy · 3 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multidrug resistance protein 1 (EC 7.6.2.2, 7.6.2.1) | protein | 1164 | 57% helix, 7% strand | P08183 |
| B | MRK16 Fab-fragment light chain | protein | 214 | 5% helix, 34% strand | — |
| C | MRK16 Fab-fragment heavy chain | protein | 218 | 3% helix, 47% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 915 | 0.88 | 0.89 | 105 | ZQU |
| 2 | 490 | 0.80 | 0.87 | 47 | empty |
| 3 | 127 | 0.79 | 0.96 | 26 | empty |
| 4 | 333 | 0.74 | 0.86 | 63 | empty |
| 5 | 68 | 0.73 | 0.97 | 25 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1923 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 657 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 262 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 7A6F · Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and zosuquidar · 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 0.89
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 7A6F · PDBe 7A6F · UniProt P08183
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