MolNFT v1 · #66834 · protein
Cocaine esterase, wild type, without a ligand
3I2J: “Cocaine esterase, wild type, without a ligand”. X-ray diffraction, 2 ligands (CL, SO4), 4 pockets (best druggability 0.59). MolNFT v1 #66834 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3I2J
- Type
- protein
- Length
- 574 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
- CL, SO4
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cocaine esterase (EC 3.1.1.-) | protein | 574 | 24% helix, 31% strand | Q9L9D7 |
Ligands and binding sites
- CL · Chloride ion · ion · 6 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 201 | 0.59 | 0.80 | 33 | empty |
| 2 | 123 | 0.55 | 0.83 | 38 | empty |
| 3 | 89 | 0.53 | 0.84 | 16 | GOL |
| 4 | 89 | 0.33 | 0.73 | 21 | empty |
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 Q9L9D7
- Elsewhere: RCSB PDB 3I2J · PDBe 3I2J · UniProt Q9L9D7
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