Research workbench
Crystal structure of human serum albumin in complex with ketoprofen
Analyse Crystal structure of human serum albumin in complex with ketoprofen in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7JWN
- Type
- protein
- Length
- 583 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Albumin
- UniProt
- P02768
- Ligands
- MYR, 9KL, CYS, JGE
- Pockets
- 9 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Albumin | protein | 583 | 73% helix, 0% strand | P02768 |
Ligands and binding sites
- MYR · Myristic acid · ligand · 3 copies · chains A
- 9KL · (2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid · ligand · 3 copies · chains A
- CYS · Cysteine · ligand · chains A
- JGE · (R)-Ketoprofen · ligand · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 622 | 0.87 | 0.92 | 72 | empty |
| 2 | 491 | 0.87 | 0.93 | 60 | MYR, 9KL, EDO |
| 3 | 569 | 0.80 | 0.85 | 50 | 9KL, JGE |
| 4 | 226 | 0.74 | 0.89 | 38 | MYR |
| 5 | 62 | 0.56 | 0.89 | 15 | CYS |
Modifications
Observed in the structure: 17 disulfide, 1 covalent (disulfide, covalent ligand).
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 7JWN · PDBe 7JWN · UniProt P02768
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