Research workbench
Thermostable cocaine esterase with mutations L169K and G173Q, bound to dtt adduct
Analyse Thermostable cocaine esterase with mutations L169K and G173Q, bound to dtt… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3IDA
- Type
- protein
- Length
- 572 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cocaine esterase
- EC
- 3.1.1.-
- UniProt
- Q9L9D7
- Ligands
- DBC, CL
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cocaine esterase (EC 3.1.1.-) | protein | 572 | 24% helix, 30% strand | Q9L9D7 |
Ligands and binding sites
- DBC · (4S,5S)-4,5-bis(mercaptomethyl)-1,3-dioxolan-2-ol · ligand · chains A
- CL · Chloride ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 8 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 194 | 0.66 | 0.85 | 28 | DBC, GOL |
| 2 | 150 | 0.53 | 0.80 | 39 | GOL |
| 3 | 103 | 0.53 | 0.83 | 20 | GOL |
| 4 | 57 | 0.51 | 0.87 | 18 | empty |
| 5 | 76 | 0.33 | 0.75 | 19 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 3IDA · Thermostable Cocaine Esterase with mutations L169K and G173Q, bound to DTT adduct · the same entry in another collection · chain A against A, TM-score 1.00
- Q9L9D7 · AlphaFold monomer V2.0 prediction for cocaine esterase (Q9L9D7) · 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 Q9L9D7
- Elsewhere: RCSB PDB 3IDA · PDBe 3IDA · UniProt Q9L9D7
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