MolNFT v1 · #40805 · protein
Structure of human butyrylcholinesterase in complex with 10MM HGCL2
2J4C: “Structure of human butyrylcholinesterase in complex with 10MM HGCL2”. X-ray diffraction, 6 ligands (BUA, NAG, FUC), 7 pockets (best druggability 0.79). MolNFT v1 #40805 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2J4C
- Type
- protein
- Length
- 524 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
- BUA, NAG, FUC, HG, CL, SO4
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 524 | 36% helix, 16% strand | P06276 |
Ligands and binding sites
- BUA · butanoic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 7 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
- HG · Mercury (II) ion · metal · 4 copies · chains A
- CL · Chloride ion · ion · 3 copies · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 3 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
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 561 | 0.79 | 0.85 | 44 | GOL, BUA |
| 2 | 494 | 0.65 | 0.77 | 46 | GOL |
| 3 | 102 | 0.47 | 0.80 | 14 | empty |
| 4 | 72 | 0.42 | 0.80 | 15 | HG |
| 5 | 128 | 0.39 | 0.74 | 26 | empty |
Modifications
Observed in the structure: 5 glycan, 3 disulfide, 1 modified (N-glycosylation, disulfide, oxidation).
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 2J4C · PDBe 2J4C · UniProt P06276
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