MolNFT v1 · #164798 · protein
Human butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N- [(1R)-3-{4-[(2-methyl-1H-imidazol-1-YL)METHYL]-1H-1,2,3-triazol-1- yl}-1- PHENYLPROPYL]ACETAMIDE
6T9P: “Human butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N…”. X-ray diffraction, 5 ligands (TGY, MXB, NAG), 7 pockets (best druggability 0.78). MolNFT v1 #164798 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6T9P
- 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
- TGY, MXB, NAG, FUC, SO4
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 526 | 37% helix, 18% strand | P06276 |
Ligands and binding sites
- TGY · 1-deoxy-alpha-D-tagatopyranose · ligand · chains A
- MXB · (R,E)-2-(hydroxyimino)-N-(3-(4-((2-methyl-1H-imidazol-1-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-phenylpropyl) acetamide · 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
- SO4 · Sulfate ion · ion · 2 copies · chains A
- GOL · Glycerol · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 524 | 0.78 | 0.85 | 44 | MXB |
| 2 | 501 | 0.65 | 0.77 | 46 | GOL |
| 3 | 50 | 0.50 | 0.87 | 15 | empty |
| 4 | 84 | 0.47 | 0.81 | 16 | empty |
| 5 | 69 | 0.38 | 0.79 | 11 | empty |
Modifications
Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).
Compared structures
- 6T9P · Human Butyrylcholinesterase in complex with 2-(N-hydroxyimino)-N-[(1R)-3-{4-[(2-methyl-1H… · the same entry in another collection · chain A against A, TM-score 1.00
- P06276 · AlphaFold monomer V2.0 prediction for cholinesterase (P06276) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 6T9P · PDBe 6T9P · UniProt P06276
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