MolNFT v1 · #172555 · protein
Nanodisc reconstituted, drug-free human ABCB1 in complex with MRK16 Fab
7A65 · Multidrug resistance protein 1: “Nanodisc reconstituted, drug-free human ABCB1 in complex with MRK16 Fab”. Electron microscopy, 1 ligand (CLR), 20 pockets (best druggability 0.89). MolNFT v1 #172555 on GenesisL1: 3D structure…
- PDB
- 7A65
- 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
- Pockets
- 20 · best druggability 0.89
Structure
electron microscopy · 3 distinct chains · 47% helix, 19% 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 | 62% helix, 8% strand | P08183 |
| B | MRK16 Fab-fragment light chain | protein | 214 | 5% helix, 48% strand | — |
| C | MRK16 Fab-fragment heavy chain | protein | 218 | 7% helix, 50% strand | — |
Ligands and binding sites
- CLR · Cholesterol · ligand · 6 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 | 976 | 0.89 | 0.90 | 108 | empty |
| 2 | 416 | 0.77 | 0.86 | 36 | empty |
| 3 | 339 | 0.76 | 0.87 | 56 | empty |
| 4 | 56 | 0.72 | 0.97 | 18 | empty |
| 5 | 50 | 0.71 | 0.98 | 19 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1938 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 707 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 244 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 7A65 · Nanodisc reconstituted, drug-free human ABCB1 in complex with MRK16 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 0.88
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 7A65 · PDBe 7A65 · UniProt P08183
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