MolNFT v1 · #54357 · protein
G117H mutant of human butyrylcholinesterase in complex with sulfate
2XMB: “G117H mutant of human butyrylcholinesterase in complex with sulfate”. X-ray diffraction, 6 ligands (NAG, FUL, NA), 5 pockets (best druggability 0.76). MolNFT v1 #54357 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2XMB
- Type
- protein
- Length
- 527 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
- NAG, FUL, NA, UNX, CL, SO4
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cholinesterase (EC 3.1.1.8) | protein | 527 | 37% helix, 17% strand | P06276 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A
- FUL · beta-L-fucopyranose · sugar · 3 copies · chains A
- NA · Sodium ion · metal · chains A
- UNX · Unknown atom or ion · ion · 23 copies · chains A
- CL · Chloride ion · ion · 7 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
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 | 530 | 0.76 | 0.84 | 45 | UNX, SO4 |
| 2 | 490 | 0.65 | 0.77 | 43 | UNX |
| 3 | 145 | 0.40 | 0.74 | 27 | CL |
| 4 | 61 | 0.38 | 0.79 | 17 | empty |
| 5 | 83 | 0.37 | 0.76 | 21 | CL |
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 2XMB · PDBe 2XMB · UniProt P06276
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