MolNFT v1 · #40281 · protein
Structure of semet 2-hydroxychromene-2-carboxylate isomerase (hcca isomerase)
2IMD: “Structure of semet 2-hydroxychromene-2-carboxylate isomerase (hcca isomerase)”. X-ray diffraction, 4 ligands (GSH, TOH, 2C2), 2 pockets (best druggability 0.67). MolNFT v1 #40281 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2IMD
- Type
- protein
- Length
- 203 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-hydroxychromene-2-carboxylate isomerase
- EC
- 2.5.1.18
- UniProt
- Q51948
- Ligands
- GSH, TOH, 2C2, PO4
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 61% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-hydroxychromene-2-carboxylate isomerase (EC 2.5.1.18) | protein | 203 | 61% helix, 10% strand | Q51948 |
Ligands and binding sites
- GSH · Glutathione · ligand · chains A
- TOH · (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid · ligand · chains A
- 2C2 · (2S)-2-hydroxy-2H-chromene-2-carboxylic acid · ligand · chains A
- PO4 · Phosphate ion · ion · 2 copies · chains A
- CXS · 3-cyclohexyl-1-propylsulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 323 | 0.67 | 0.82 | 38 | PO4, GSH, TOH, 2C2 |
| 2 | 55 | 0.28 | 0.74 | 11 | empty |
Modifications
Observed in the structure: 6 modified (engineered).
Compared structures
- 2IMD · Structure of SeMet 2-hydroxychromene-2-carboxylate isomerase (HCCA isomerase) · the same entry in another collection · chain A against A, TM-score 1.00
- Q51948 · AlphaFold monomer V2.0 prediction for 2-hydroxychromene-2-carboxylate isomerase (Q51948) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q51948
- Elsewhere: RCSB PDB 2IMD · PDBe 2IMD · UniProt Q51948
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