Research workbench
Human serum albumin in complex with compound 3
Analyse Human serum albumin in complex with compound 3 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3LU8
- Type
- protein
- Length
- 1,151 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P02768
- Ligands
- IQX
- Pockets
- 17 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serum albumin | protein | 578 | 72% helix, 0% strand | P02768 |
| B | Serum albumin | protein | 573 | 72% helix, 0% strand | P02768 |
Ligands and binding sites
- IQX · N-[5-(5-{[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]amino}-6-fluoropyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]acetamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1055 | 0.84 | 0.85 | 98 | IQX |
| 2 | 520 | 0.82 | 0.88 | 68 | empty |
| 3 | 520 | 0.79 | 0.85 | 50 | IQX |
| 4 | 966 | 0.75 | 0.78 | 78 | empty |
| 5 | 66 | 0.71 | 0.96 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 552 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 34 disulfide (disulfide).
Compared structures
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 3LU8 · PDBe 3LU8 · UniProt P02768
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