MolNFT v1 · #123882 · protein
An iron-bound structure of the isochorismate synthase entc
5JY8: “An iron-bound structure of the isochorismate synthase entc”. X-ray diffraction, 2 ligands (ISJ, FE), 13 pockets (best druggability 0.80). MolNFT v1 #123882 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5JY8
- Type
- protein
- Length
- 735 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isochorismate synthase entc
- EC
- 5.4.4.2
- UniProt
- P0AEJ3
- Ligands
- ISJ, FE
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isochorismate synthase entc (EC 5.4.4.2) | protein | 368 | 32% helix, 33% strand | P0AEJ3 |
| B | Isochorismate synthase entc (EC 5.4.4.2) | protein | 367 | 32% helix, 31% strand | P0AEJ3 |
Ligands and binding sites
- ISJ · (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1, 5-diene-1-carboxylic acid · ligand · 2 copies · chains A, B
- FE · Fe (III) ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1078 | 0.80 | 0.81 | 112 | empty |
| 2 | 74 | 0.75 | 0.98 | 21 | ISJ |
| 3 | 78 | 0.75 | 0.98 | 23 | ISJ |
| 4 | 221 | 0.50 | 0.76 | 36 | empty |
| 5 | 187 | 0.47 | 0.75 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 736 Ų buried · 11 hydrogen bonds · protein-protein
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 P0AEJ3
- Elsewhere: RCSB PDB 5JY8 · PDBe 5JY8 · UniProt P0AEJ3
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