Research workbench
Crystal structure of equine serum albumin in complex with diclofenac and naproxen
Analyse Crystal structure of equine serum albumin in complex with diclofenac and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4ZBR
- Type
- protein
- Length
- 580 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- F7BAY6
- Ligands
- NPS, LMR, DIF
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serum albumin | protein | 580 | 74% helix, 0% strand | F7BAY6 |
Ligands and binding sites
- NPS · (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid · ligand · 2 copies · chains A
- LMR · (2S)-2-hydroxybutanedioic acid · ligand · 2 copies · chains A
- DIF · 2-[2,6-dichlorophenyl)amino]benzeneacetic acid · ligand · chains A
- ACT · Acetate ion · additive · 2 copies · chains A
- FMT · Formic acid · additive · 2 copies · chains A
- SIN · Succinic acid · additive · chains A
- MLI · Malonate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 525 | 0.81 | 0.87 | 65 | SIN, LMR |
| 2 | 783 | 0.79 | 0.82 | 56 | LMR, ACT, FMT |
| 3 | 252 | 0.68 | 0.84 | 41 | DIF, NPS |
| 4 | 228 | 0.60 | 0.80 | 25 | NPS, MLI |
| 5 | 58 | 0.58 | 0.90 | 21 | FMT |
Modifications
Observed in the structure: 17 disulfide (disulfide).
Compared structures
- 4ZBR · Crystal Structure of Equine Serum Albumin in complex with Diclofenac and Naproxen · 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 F7BAY6
- Elsewhere: RCSB PDB 4ZBR · PDBe 4ZBR · UniProt F7BAY6
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