MolNFT v1 · #157006 · protein
Structure of thioesterase from debs with a thioesterase-specific antibody
6MLK · 6-deoxyerythronolide-B synthase ERYA3, modules 5 and 6: “Structure of thioesterase from debs with a thioesterase-specific antibody”. X-ray diffraction, 1 ligand (CL), 5 pockets (best druggability 0.82). MolNFT v1 #157006 on…
- PDB
- 6MLK
- Type
- protein
- Length
- 687 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 6-deoxyerythronolide-B synthase ERYA3, modules 5 and 6; Light chain of Fab 3A6; Heavy…
- EC
- 2.3.1.94
- UniProt
- Q03133
- Ligands
- CL
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 20% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 6-deoxyerythronolide-B synthase ERYA3, modules 5 and 6 (EC 2.3.1.94) | protein | 257 | 44% helix, 14% strand | Q03133 |
| L | Light chain of Fab 3A6 | protein | 217 | 5% helix, 52% strand | — |
| H | Heavy chain of Fab 3A6 | protein | 213 | 8% helix, 49% strand | — |
Ligands and binding sites
- CL · Chloride ion · ion · chains L, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 652 | 0.82 | 0.87 | 77 | empty |
| 2 | 605 | 0.63 | 0.75 | 57 | empty |
| 3 | 60 | 0.54 | 0.88 | 22 | empty |
| 4 | 112 | 0.49 | 0.80 | 33 | empty |
| 5 | 83 | 0.31 | 0.73 | 19 | empty |
Interfaces
3 interfaces between chains.
- L–H · 1801 Ų buried · 16 hydrogen bonds · protein-protein
- A–H · 456 Ų buried · 6 hydrogen bonds · protein-protein
- A–L · 421 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 6MLK · Structure of Thioesterase from DEBS with a thioesterase-specific antibody · 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 Q03133
- Elsewhere: RCSB PDB 6MLK · PDBe 6MLK · UniProt Q03133
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