MolNFT v1 · #28313 · protein
Crystal structure of human liver carboxylesterase complexed to etyl acetate; a fatty acid ethyl ester analogue
1YAH · CES1 protein: “Crystal structure of human liver carboxylesterase complexed to etyl acetate; a fatty acid ethyl ester analogue”. X-ray diffraction, 4 ligands (EEE, NAG, SIA), 20 pockets (best druggability 0.81). MolNFT v1 #28313 on…
- PDB
- 1YAH
- Type
- protein
- Length
- 1,596 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CES1 protein
- EC
- 3.1.1.1
- UniProt
- P23141
- Ligands
- EEE, NAG, SIA, SO4
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | CES1 protein (EC 3.1.1.1) | protein | 532 | 36% helix, 16% strand | P23141 |
Ligands and binding sites
- EEE · Ethyl acetate · ligand · 6 copies · chains A, B, C
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A, B, C
- SIA · N-acetyl-alpha-neuraminic acid · sugar · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 6 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 257 | 0.81 | 0.92 | 39 | EEE |
| 2 | 879 | 0.79 | 0.82 | 118 | SO4, SIA |
| 3 | 300 | 0.79 | 0.90 | 46 | EEE |
| 4 | 239 | 0.78 | 0.91 | 42 | EEE |
| 5 | 78 | 0.73 | 0.96 | 16 | empty |
Interfaces
3 interfaces between chains.
- B–C · 546 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 541 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 539 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 3 glycan (disulfide, N-glycosylation).
Compared structures
- 1YAH · Crystal Structure of Human Liver Carboxylesterase complexed to Etyl Acetate; A Fatty Acid… · the same entry in another collection · chain A against A, TM-score 1.00
- P23141 · AlphaFold monomer V2.0 prediction for liver carboxylesterase 1 (P23141) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 P23141
- Elsewhere: RCSB PDB 1YAH · PDBe 1YAH · UniProt P23141
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