MolNFT v1 · #66833 · protein
Cocaine esterase with mutation T172R, bound to dtt adduct
3I2I: “Cocaine esterase with mutation T172R, bound to dtt adduct”. X-ray diffraction, 3 ligands (DBC, CL, SO4), 5 pockets (best druggability 0.63). MolNFT v1 #66833 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3I2I
- Type
- protein
- Length
- 573 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, SO4
- Pockets
- 5 · best druggability 0.63
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 | 573 | 24% helix, 31% 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 · 7 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
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 248 | 0.63 | 0.81 | 39 | DBC |
| 2 | 90 | 0.53 | 0.83 | 18 | GOL |
| 3 | 109 | 0.49 | 0.81 | 29 | empty |
| 4 | 63 | 0.30 | 0.74 | 15 | empty |
| 5 | 58 | 0.27 | 0.73 | 20 | empty |
Modifications
Observed in the structure: 1 covalent (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 Q9L9D7
- Elsewhere: RCSB PDB 3I2I · PDBe 3I2I · UniProt Q9L9D7
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