MolNFT v1 · #173335 · protein
Crystal structure of human butyrylcholinesterase in complex with (2- ((1-(benzenesulfonyl)-1H-indol-4-YL)OXY)ETHYL)(BENZYL)AMINE
7AWG: “Crystal structure of human butyrylcholinesterase in complex with (2…”. X-ray diffraction, 5 ligands (S6Q, NAG, FUC), 4 pockets (best druggability 0.81). MolNFT v1 #173335 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7AWG
- Type
- protein
- Length
- 526 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cholinesterase
- EC
- 3.1.1.8
- UniProt
- P06276
- Ligands
- S6Q, NAG, FUC, SIA, SO4
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 526 | 37% helix, 16% strand | P06276 |
Ligands and binding sites
- S6Q · ~{N}-(phenylmethyl)-2-[1-(phenylsulfonyl)indol-4-yl]oxy-ethanamine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 3 copies · chains A
- SIA · N-acetyl-alpha-neuraminic acid · sugar · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- GOL · Glycerol · additive · 8 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 976 | 0.81 | 0.82 | 79 | DMS, S6Q, GOL |
| 2 | 128 | 0.42 | 0.76 | 27 | empty |
| 3 | 62 | 0.41 | 0.81 | 13 | GOL |
| 4 | 79 | 0.34 | 0.75 | 19 | DMS |
Modifications
Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).
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 P06276
- Elsewhere: RCSB PDB 7AWG · PDBe 7AWG · UniProt P06276
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.