MolNFT v1 · #161308 · protein
Human butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3- cycloheptylpropyl)-3-(1H-indol-3-YL)PROPANAMIDE
6QAC: “Human butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3…”. X-ray diffraction, 4 ligands (HUT, NAG, FUC), 5 pockets (best druggability 0.78). MolNFT v1 #161308 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6QAC
- 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
- HUT, NAG, FUC, SO4
- Pockets
- 5 · best druggability 0.78
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
- HUT · (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUC · alpha-L-fucopyranose · sugar · 2 copies · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 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 | 510 | 0.78 | 0.85 | 42 | HUT, DMS |
| 2 | 522 | 0.68 | 0.78 | 44 | SO4 |
| 3 | 79 | 0.34 | 0.75 | 19 | SO4 |
| 4 | 52 | 0.33 | 0.77 | 17 | empty |
| 5 | 77 | 0.30 | 0.73 | 16 | empty |
Modifications
Observed in the structure: 6 glycan, 3 disulfide (N-glycosylation, disulfide).
Compared structures
- 6QAC · Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(… · 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 6QAC · PDBe 6QAC · UniProt P06276
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