MolNFT v1 · #142547 · protein
Human serum albumin complexed with aripiprazole
6A7P: “Human serum albumin complexed with aripiprazole”. X-ray diffraction, 3 ligands (9SC, K, PO4), 19 pockets (best druggability 0.83). MolNFT v1 #142547 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6A7P
- Type
- protein
- Length
- 1,111 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P02768
- Ligands
- 9SC, K, PO4
- Pockets
- 19 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 69% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serum albumin | protein | 560 | 68% helix, 0% strand | P02768 |
| B | Serum albumin | protein | 551 | 71% helix, 0% strand | P02768 |
Ligands and binding sites
- 9SC · 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains A
- PG4 · Tetraethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 861 | 0.83 | 0.85 | 88 | empty |
| 2 | 322 | 0.80 | 0.90 | 46 | PO4 |
| 3 | 523 | 0.78 | 0.85 | 47 | K |
| 4 | 307 | 0.77 | 0.88 | 38 | 9SC |
| 5 | 254 | 0.76 | 0.89 | 35 | 9SC |
Interfaces
1 interface between chains.
- A–B · 577 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 34 disulfide (disulfide).
Compared structures
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 P02768
- Elsewhere: RCSB PDB 6A7P · PDBe 6A7P · UniProt P02768
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