MolNFT v1 · #66651 · protein
Crystal structure of escherichia COLI enterobactin-specific isochorismate synthase entc in complex with isochorismate
3HWO: “Crystal structure of escherichia COLI enterobactin-specific isochorismate synthase entc in complex with…”. X-ray diffraction, 2 ligands (ISC, MG), 13 pockets (best druggability 0.80). MolNFT v1 #66651 on GenesisL1: 3D structure…
- PDB
- 3HWO
- Type
- protein
- Length
- 757 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
- P0AEJ2
- Ligands
- ISC, MG
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isochorismate synthase entc (EC 5.4.4.2) | protein | 379 | 31% helix, 31% strand | P0AEJ2 |
| B | Isochorismate synthase entc (EC 5.4.4.2) | protein | 378 | 32% helix, 31% strand | P0AEJ2 |
Ligands and binding sites
- ISC · (5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid · ligand · 2 copies · chains A, B
- MG · Magnesium 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 906 | 0.80 | 0.82 | 74 | empty |
| 2 | 67 | 0.74 | 0.98 | 23 | ISC |
| 3 | 67 | 0.73 | 0.98 | 23 | ISC |
| 4 | 203 | 0.55 | 0.78 | 38 | empty |
| 5 | 94 | 0.51 | 0.83 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 703 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3HWO · Crystal structure of Escherichia coli enterobactin-specific isochorismate synthase EntC… · the same entry in another collection · chain A against A, TM-score 1.00
- P0AEJ2 · AlphaFold monomer V2.0 prediction for isochorismate synthase entc (P0AEJ2) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P0AEJ2
- Elsewhere: RCSB PDB 3HWO · PDBe 3HWO · UniProt P0AEJ2
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