MolNFT v1 · #189694 · protein
Crystal structure of human serum albumin complex with aripiprazole and myristic acid
7VR9: “Crystal structure of human serum albumin complex with aripiprazole and myristic acid”. X-ray diffraction, 2 ligands (MYR, 9SC), 15 pockets (best druggability 0.88). MolNFT v1 #189694 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7VR9
- Type
- protein
- Length
- 1,156 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P02768
- Ligands
- MYR, 9SC
- Pockets
- 15 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serum albumin | protein | 578 | 71% helix, 0% strand | P02768 |
| B | Serum albumin | protein | 578 | 72% helix, 0% strand | P02768 |
Ligands and binding sites
- MYR · Myristic acid · ligand · 12 copies · chains A, B
- 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
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1195 | 0.88 | 0.89 | 114 | MYR |
| 2 | 1147 | 0.88 | 0.89 | 121 | MYR |
| 3 | 348 | 0.80 | 0.90 | 43 | MYR |
| 4 | 362 | 0.78 | 0.88 | 43 | MYR |
| 5 | 409 | 0.76 | 0.85 | 37 | 9SC |
Interfaces
1 interface between chains.
- A–B · 282 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 34 disulfide (disulfide).
Compared structures
- 7VR9 · Crystal structure of human serum albumin complex with aripiprazole and myristic acid · the same entry in another collection · chain A against A, TM-score 1.00
- P02768 · AlphaFold monomer V2.0 prediction for albumin (P02768) · a predicted model of the same protein · chain B against A, TM-score 0.86
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 7VR9 · PDBe 7VR9 · UniProt P02768
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.