MolNFT v1 · #165424 · protein
Theophylline-notum complex
6TUZ · Palmitoleoyl-protein carboxylesterase notum: “Theophylline-notum complex”. X-ray diffraction, 3 ligands (TEP, NAG, SO4), 3 pockets (best druggability 0.67). MolNFT v1 #165424 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6TUZ
- Type
- protein
- Length
- 351 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Palmitoleoyl-protein carboxylesterase notum
- EC
- 3.1.1.98
- UniProt
- Q6P988
- Ligands
- TEP, NAG, SO4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Palmitoleoyl-protein carboxylesterase notum (EC 3.1.1.98) | protein | 351 | 33% helix, 19% strand | Q6P988 |
Ligands and binding sites
- TEP · Theophylline · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 5 copies · chains A
- EDO · 1,2-ethanediol · additive · 20 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 183 | 0.67 | 0.86 | 30 | EDO, TEP |
| 2 | 132 | 0.45 | 0.77 | 21 | EDO |
| 3 | 73 | 0.34 | 0.76 | 16 | SO4 |
Modifications
Observed in the structure: 7 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 6TUZ · Theophylline-Notum complex · the same entry in another collection · 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 Q6P988
- Elsewhere: RCSB PDB 6TUZ · PDBe 6TUZ · UniProt Q6P988
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