Research workbench
Crystal structure of bovine serum albumin in complex with 3,5- diiodosalicylic acid
Analyse Crystal structure of bovine serum albumin in complex with 3,5- diiodosalicylic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JK4
- Type
- protein
- Length
- 1,164 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P02769
- Ligands
- DIU, CA
- Pockets
- 15 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Serum albumin | protein | 582 | 75% helix, 0% strand | P02769 |
Ligands and binding sites
- DIU · 2-hydroxy-3,5-diiodo-benzoic acid · ligand · 8 copies · chains A, B
- CA · Calcium ion · metal · 7 copies · chains A, B
- 1PE · Pentaethylene glycol · additive · 3 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · 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, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 863 | 0.81 | 0.83 | 82 | DIU, 1PE |
| 2 | 705 | 0.78 | 0.82 | 65 | DIU |
| 3 | 792 | 0.77 | 0.81 | 58 | DIU, PEG |
| 4 | 875 | 0.76 | 0.79 | 63 | DIU, PEG |
| 5 | 115 | 0.75 | 0.94 | 21 | PGE |
Interfaces
1 interface between chains.
- A–B · 359 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 34 disulfide (disulfide).
Compared structures
- 4JK4 · Crystal Structure of Bovine Serum Albumin in complex with 3,5-diiodosalicylic acid · the same entry in another collection · chain A against A, TM-score 1.00
- P02769 · AlphaFold monomer V2.0 prediction for albumin (P02769) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P02769
- Elsewhere: RCSB PDB 4JK4 · PDBe 4JK4 · UniProt P02769
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