MolNFT v1 · #112131 · protein
Crystal structure of equine serum albumin in complex with diclofenac and naproxen
4ZBR: “Crystal structure of equine serum albumin in complex with diclofenac and naproxen”. X-ray diffraction, 3 ligands (NPS, LMR, DIF), 8 pockets (best druggability 0.81). MolNFT v1 #112131 on GenesisL1: 3D structure, binding sites and…
- 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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