MolNFT v1 · #155003 · protein
The structure of eanb complex with hercynine and persulfided CYS412
6KTV · Sulfurtransferase: “The structure of eanb complex with hercynine and persulfided CYS412”. X-ray diffraction, 4 ligands (AVJ, MG, NI), 6 pockets (best druggability 0.66). MolNFT v1 #155003 on GenesisL1: 3D structure, binding sites…
- PDB
- 6KTV
- Type
- protein
- Length
- 431 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfurtransferase
- UniProt
- B3ECE3
- Ligands
- AVJ, MG, NI, CL
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sulfurtransferase | protein | 431 | 32% helix, 17% strand | B3ECE3 |
Ligands and binding sites
- AVJ · N,N,N-trimethyl-histidine · ligand · chains A
- MG · Magnesium ion · metal · chains A
- NI · Nickel (II) ion · metal · chains A
- CL · Chloride ion · ion · 8 copies · chains A
- EDO · 1,2-ethanediol · additive · 11 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
- PDO · 1,3-propandiol · additive · 3 copies · chains A
- IMD · Imidazole · additive · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
- PG4 · Tetraethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 73 | 0.66 | 0.92 | 19 | AVJ |
| 2 | 127 | 0.51 | 0.81 | 24 | CL, GOL, IMD |
| 3 | 145 | 0.51 | 0.79 | 25 | GOL, EDO |
| 4 | 83 | 0.38 | 0.77 | 21 | CL, PDO |
| 5 | 76 | 0.31 | 0.74 | 19 | CL |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 6KTV · The structure of EanB complex with hercynine and persulfided Cys412 · 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 B3ECE3
- Elsewhere: RCSB PDB 6KTV · PDBe 6KTV · UniProt B3ECE3
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