MolNFT v1 · #104407 · protein
P-glycoprotein cocrystallised with qz-ala
4Q9I · Multidrug resistance protein 1A: “P-glycoprotein cocrystallised with qz-ala”. X-ray diffraction, 1 ligand (30F), 12 pockets (best druggability 0.82). MolNFT v1 #104407 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4Q9I
- Type
- protein
- Length
- 1,190 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Multidrug resistance protein 1A; (30F)A(30F)A(30F)A peptide
- EC
- 3.6.3.44
- UniProt
- P21447
- Ligands
- 30F
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Multidrug resistance protein 1A (EC 3.6.3.44) | protein | 1184 | 64% helix, 9% strand | P21447 |
| B, C | (30F)A(30F)A(30F)A peptide | protein | 3 | 0% helix, 0% strand | — |
Ligands and binding sites
- 30F · (2Z)-2-amino-3-selanylprop-2-enoic acid · ligand · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 830 | 0.82 | 0.85 | 79 | 30F |
| 2 | 417 | 0.74 | 0.83 | 41 | 30F |
| 3 | 269 | 0.61 | 0.80 | 29 | empty |
| 4 | 220 | 0.60 | 0.80 | 27 | empty |
| 5 | 166 | 0.55 | 0.80 | 31 | empty |
Interfaces
3 interfaces between chains.
- A–B · 262 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 261 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 24 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 covalent (covalent ligand).
Compared structures
- 4Q9I · P-glycoprotein cocrystallised with QZ-Ala · 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 4Q9I · PDBe 4Q9I · UniProt P21447
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