Research workbench
Crystal structure of (3R)-hydroxyacyl-acp dehydratase hadab hetero- dimer from mycobacterium tuberculosis complexed with 2',4,4'- trihydroxychalcone
Analyse Crystal structure of (3R)-hydroxyacyl-acp dehydratase hadab hetero- dimer from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4RLU
- Type
- protein
- Length
- 299 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- (3R)-hydroxyacyl-acp dehydratase subunit hada; (3R)-hydroxyacyl-acp dehydratase subunit…
- EC
- 4.2.1.59
- UniProt
- I6Y8B9, I6WYY7
- Ligands
- HCC
- Pockets
- 1 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | (3R)-hydroxyacyl-acp dehydratase subunit hada (EC 4.2.1.59) | protein | 152 | 26% helix, 40% strand | I6Y8B9 |
| B | (3R)-hydroxyacyl-acp dehydratase subunit hadb (EC 4.2.1.59) | protein | 147 | 29% helix, 34% strand | I6WYY7 |
Ligands and binding sites
- HCC · 2',4,4'-trihydroxychalcone · ligand · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 374 | 0.78 | 0.87 | 57 | HCC |
Interfaces
1 interface between chains.
- A–B · 1535 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 4RLU · Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from… · 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 I6Y8B9
- Every structure of UniProt I6WYY7
- Elsewhere: RCSB PDB 4RLU · PDBe 4RLU · UniProt I6Y8B9 · UniProt I6WYY7
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