MolNFT v1 · #95856 · protein
Crystal structure of equine serum albumin in complex with 3,5- diiodosalicylic acid
4J2V: “Crystal structure of equine serum albumin in complex with 3,5- diiodosalicylic acid”. X-ray diffraction, 1 ligand (DIU), 6 pockets (best druggability 0.78). MolNFT v1 #95856 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4J2V
- Type
- protein
- Length
- 581 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P35747
- Ligands
- DIU
- Pockets
- 6 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serum albumin | protein | 581 | 75% helix, 0% strand | P35747 |
Ligands and binding sites
- DIU · 2-hydroxy-3,5-diiodo-benzoic acid · ligand · 4 copies · chains A
- FMT · Formic acid · additive · 8 copies · chains A
- MLI · Malonate ion · additive · 7 copies · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 613 | 0.78 | 0.84 | 65 | DIU, MLI, FMT |
| 2 | 582 | 0.76 | 0.83 | 78 | DIU, MLI, FMT |
| 3 | 99 | 0.56 | 0.85 | 31 | DIU, MLI, ACT |
| 4 | 137 | 0.56 | 0.82 | 21 | empty |
| 5 | 61 | 0.43 | 0.82 | 17 | DIU |
Modifications
Observed in the structure: 17 disulfide (disulfide).
Compared structures
- 4J2V · Crystal Structure of Equine Serum Albumin in complex with 3,5-diiodosalicylic acid · the same entry in another collection · chain A against A, TM-score 1.00
- P35747 · AlphaFold monomer V2.0 prediction for albumin (P35747) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P35747
- Elsewhere: RCSB PDB 4J2V · PDBe 4J2V · UniProt P35747
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