MolNFT v1 · #70172 · protein
Thioesterase from tautomycetin biosynthhetic pathway
3LCR · Tautomycetin biosynthetic pks: “Thioesterase from tautomycetin biosynthhetic pathway”. X-ray diffraction, 4 pockets (best druggability 0.71). MolNFT v1 #70172 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3LCR
- Type
- protein
- Length
- 551 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tautomycetin biosynthetic pks
- EC
- 3.1.2.-
- UniProt
- A4KCE5
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tautomycetin biosynthetic pks (EC 3.1.2.-) | protein | 273 | 48% helix, 15% strand | A4KCE5 |
| B | Tautomycetin biosynthetic pks (EC 3.1.2.-) | protein | 278 | 46% helix, 14% strand | A4KCE5 |
Ligands and binding sites
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
- FMT · Formic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 312 | 0.71 | 0.84 | 50 | DMS, FMT |
| 2 | 197 | 0.63 | 0.83 | 32 | empty |
| 3 | 112 | 0.54 | 0.82 | 21 | DMS |
| 4 | 65 | 0.29 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 854 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 3LCR · Thioesterase from Tautomycetin Biosynthhetic Pathway · 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 A4KCE5
- Elsewhere: RCSB PDB 3LCR · PDBe 3LCR · UniProt A4KCE5
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