MolNFT v1 · #1402 · protein
S642A:FLUOROCITRATE complex of aconitase
1B0K · Protein (aconitase): “S642A:FLUOROCITRATE complex of aconitase”. X-ray diffraction, 2 ligands (SF4, O), 11 pockets (best druggability 0.76). MolNFT v1 #1402 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1B0K
- Type
- protein
- Length
- 753 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (aconitase)
- EC
- 4.2.1.3
- UniProt
- P16276
- Ligands
- SF4, O
- Pockets
- 11 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (aconitase) (EC 4.2.1.3) | protein | 753 | 34% helix, 21% strand | P16276 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · chains A
- O · Oxygen atom · ion · chains A
- FLC · Citrate anion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 89 | 0.76 | 0.98 | 26 | FLC, SF4, O |
| 2 | 70 | 0.71 | 0.97 | 23 | empty |
| 3 | 281 | 0.62 | 0.80 | 47 | empty |
| 4 | 264 | 0.58 | 0.78 | 39 | empty |
| 5 | 140 | 0.48 | 0.78 | 29 | empty |
Compared structures
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 P16276
- Elsewhere: RCSB PDB 1B0K · PDBe 1B0K · UniProt P16276
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