MolNFT v1 · #158853 · protein
The structure of EGTB(CABTHER) in complex with hercynine
6O6L · Egtb (cabther): “The structure of EGTB(CABTHER) in complex with hercynine”. X-ray diffraction, 2 ligands (AVJ, FE), 19 pockets (best druggability 0.87). MolNFT v1 #158853 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6O6L
- Type
- protein
- Length
- 1,620 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Egtb (cabther)
- UniProt
- G2LET6
- Ligands
- AVJ, FE
- Pockets
- 19 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 41% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Egtb (cabther) | protein | 407 | 41% helix, 12% strand | G2LET6 |
| C | Egtb (cabther) | protein | 404 | 42% helix, 13% strand | G2LET6 |
| D | Egtb (cabther) | protein | 402 | 42% helix, 12% strand | G2LET6 |
Ligands and binding sites
- AVJ · N,N,N-trimethyl-histidine · ligand · 4 copies · chains A, B, C, D
- FE · Fe (III) ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1082 | 0.87 | 0.88 | 104 | empty |
| 2 | 1041 | 0.87 | 0.88 | 95 | empty |
| 3 | 330 | 0.80 | 0.90 | 43 | AVJ, FE |
| 4 | 297 | 0.78 | 0.89 | 33 | AVJ, FE |
| 5 | 726 | 0.75 | 0.80 | 78 | AVJ, FE |
Interfaces
4 interfaces between chains.
- B–D · 1332 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1295 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1117 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 1099 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6O6L · The Structure of EgtB(Cabther) in complex with Hercynine · 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 G2LET6
- Elsewhere: RCSB PDB 6O6L · PDBe 6O6L · UniProt G2LET6
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