MolNFT v1 · #99414 · protein
Corrected structure of mouse P-glycoprotein bound to QZ59-rrr
4M2S · Multidrug resistance protein 1A: “Corrected structure of mouse P-glycoprotein bound to QZ59-rrr”. X-ray diffraction, 1 ligand (0JZ), 20 pockets (best druggability 0.81). MolNFT v1 #99414 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4M2S
- Type
- protein
- Length
- 2,368 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein 1A
- EC
- 3.6.3.44
- UniProt
- P21447
- Ligands
- 0JZ
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multidrug resistance protein 1A (EC 3.6.3.44) | protein | 1188 | 60% helix, 9% strand | P21447 |
| B | Multidrug resistance protein 1A (EC 3.6.3.44) | protein | 1180 | 60% helix, 9% strand | P21447 |
Ligands and binding sites
- 0JZ · (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 940 | 0.81 | 0.82 | 86 | 0JZ |
| 2 | 820 | 0.81 | 0.83 | 84 | 0JZ |
| 3 | 913 | 0.77 | 0.80 | 78 | empty |
| 4 | 269 | 0.74 | 0.87 | 41 | empty |
| 5 | 394 | 0.73 | 0.84 | 49 | empty |
Interfaces
1 interface between chains.
- A–B · 1732 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4M2S · Corrected Structure of Mouse P-glycoprotein bound to QZ59-RRR · 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
- Every structure of UniProt P21447
- Elsewhere: RCSB PDB 4M2S · PDBe 4M2S · UniProt P21447
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