MolNFT v1 · #5085 · protein
Crystal structure of human serum albumin complexed with the general anesthetic halothane
1E7B: “Crystal structure of human serum albumin complexed with the general anesthetic halothane”. X-ray diffraction, 1 ligand (HLT), 19 pockets (best druggability 0.84). MolNFT v1 #5085 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1E7B
- Type
- protein
- Length
- 1,154 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P02768
- Ligands
- HLT
- Pockets
- 19 · 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 | 576 | 71% helix, 0% strand | P02768 |
Ligands and binding sites
- HLT · 2-bromo-2-chloro-1,1,1-trifluoroethane · ligand · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 783 | 0.84 | 0.87 | 95 | HLT |
| 2 | 594 | 0.79 | 0.85 | 64 | empty |
| 3 | 736 | 0.72 | 0.78 | 61 | empty |
| 4 | 155 | 0.72 | 0.90 | 23 | HLT |
| 5 | 165 | 0.70 | 0.89 | 26 | HLT |
Modifications
Observed in the structure: 33 disulfide (disulfide).
Compared structures
- 1E7B · Crystal structure of human serum albumin complexed with the general anesthetic halothane · the same entry in another collection · chain A against A, TM-score 1.00
- P02768 · AlphaFold monomer V2.0 prediction for albumin (P02768) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 1E7B · PDBe 1E7B · UniProt P02768
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