MolNFT v1 · #92484 · protein
Crystal structures of N-acyl homoserine lactonase aidh complexed with N-butanoyl homoserine
4G9E · ALPHA/BETA hydrolase fold protein: “Crystal structures of N-acyl homoserine lactonase aidh complexed with N-butanoyl homoserine”. X-ray diffraction, 1 ligand (C4L), 4 pockets (best druggability 0.73). MolNFT v1 #92484 on GenesisL1…
- PDB
- 4G9E
- Type
- protein
- Length
- 549 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALPHA/BETA hydrolase fold protein
- UniProt
- D2J2T6
- Ligands
- C4L
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ALPHA/BETA hydrolase fold protein | protein | 275 | 44% helix, 18% strand | D2J2T6 |
| B | ALPHA/BETA hydrolase fold protein | protein | 274 | 46% helix, 18% strand | D2J2T6 |
Ligands and binding sites
- C4L · N-butanoyl-L-homoserine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 74 | 0.73 | 0.96 | 19 | C4L |
| 2 | 68 | 0.73 | 0.97 | 20 | C4L |
| 3 | 306 | 0.67 | 0.82 | 50 | empty |
| 4 | 161 | 0.49 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1007 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4G9E · Crystal structures of N-acyl homoserine lactonase AidH complexed with N-butanoyl… · 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 D2J2T6
- Elsewhere: RCSB PDB 4G9E · PDBe 4G9E · UniProt D2J2T6
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