MolNFT v1 · #172562 · protein
Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and elacridar
7A6C · Multidrug resistance protein 1: “Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and elacridar”. Electron microscopy, 2 ligands (CLR, R0Z), 20 pockets (best druggability 0.89). MolNFT v1 #172562 on GenesisL1: 3D…
- PDB
- 7A6C
- Type
- protein
- Length
- 1,596 residues
- Chains
- 3
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein 1; If kappa light chain; MRK16 Fab-fragment heavy chain
- EC
- 7.6.2.2, 7.6.2.1
- UniProt
- P08183, A2NHM3
- Ligands
- CLR, R0Z
- Pockets
- 20 · best druggability 0.89
Structure
electron microscopy · 3 distinct chains · 44% helix, 18% 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 | 59% helix, 8% strand | P08183 |
| B | If kappa light chain | protein | 214 | 5% helix, 45% strand | A2NHM3 |
| C | MRK16 Fab-fragment heavy chain | protein | 218 | 3% helix, 44% 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, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1053 | 0.89 | 0.90 | 114 | R0Z |
| 2 | 97 | 0.77 | 0.97 | 26 | empty |
| 3 | 112 | 0.74 | 0.94 | 29 | empty |
| 4 | 74 | 0.70 | 0.95 | 25 | empty |
| 5 | 126 | 0.67 | 0.89 | 33 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1917 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 644 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 233 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 disulfide (disulfide).
Compared structures
- 7A6C · Nanodisc reconstituted human ABCB1 in complex with MRK16 Fab and elacridar · 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 0.87
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
- Every structure of UniProt A2NHM3
- Elsewhere: RCSB PDB 7A6C · PDBe 7A6C · UniProt P08183 · UniProt A2NHM3
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