MolNFT v1 · #155067 · protein
The complex structure of EANB/C339A/C370A and hercynine
6KVW · Sulfurtransferase: “The complex structure of EANB/C339A/C370A and hercynine”. X-ray diffraction, 5 ligands (AVJ, MG, CA), 9 pockets (best druggability 0.75). MolNFT v1 #155067 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 6KVW
- Type
- protein
- Length
- 862 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sulfurtransferase
- UniProt
- B3ECE3
- Ligands
- AVJ, MG, CA, ZN, CL
- Pockets
- 9 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sulfurtransferase | protein | 431 | 33% helix, 17% strand | B3ECE3 |
Ligands and binding sites
- AVJ · N,N,N-trimethyl-histidine · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- CA · Calcium ion · metal · chains A
- ZN · Zinc ion · metal · chains A
- CL · Chloride ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 869 | 0.75 | 0.79 | 74 | ZN, AVJ |
| 2 | 72 | 0.67 | 0.93 | 19 | AVJ |
| 3 | 143 | 0.51 | 0.79 | 25 | CL |
| 4 | 145 | 0.50 | 0.79 | 23 | CL |
| 5 | 151 | 0.50 | 0.78 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 479 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 6KVW · The complex structure of EanB/C339A/C370A and 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 B3ECE3
- Elsewhere: RCSB PDB 6KVW · PDBe 6KVW · UniProt B3ECE3
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