MolNFT v1 · #92446 · protein
Crystal structures of N-acyl homoserine lactonase aidh S102G mutant complexed with N-hexanoyl homoserine lactone
4G8B · ALPHA/BETA hydrolase fold protein: “Crystal structures of N-acyl homoserine lactonase aidh S102G mutant complexed with N-hexanoyl homoserine…”. X-ray diffraction, 1 ligand (HL6), 6 pockets (best druggability 0.76). MolNFT v1 #92446…
- PDB
- 4G8B
- Type
- protein
- Length
- 548 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALPHA/BETA hydrolase fold protein
- UniProt
- D2J2T6
- Ligands
- HL6
- Pockets
- 6 · best druggability 0.76
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 | 277 | 44% helix, 18% strand | D2J2T6 |
| B | ALPHA/BETA hydrolase fold protein | protein | 271 | 45% helix, 18% strand | D2J2T6 |
Ligands and binding sites
- HL6 · N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 113 | 0.76 | 0.95 | 25 | HL6 |
| 2 | 137 | 0.75 | 0.93 | 26 | HL6 |
| 3 | 167 | 0.69 | 0.89 | 42 | empty |
| 4 | 199 | 0.58 | 0.80 | 23 | empty |
| 5 | 126 | 0.45 | 0.77 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 960 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 4G8B · Crystal structures of N-acyl homoserine lactonase AidH S102G mutant complexed with… · 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 4G8B · PDBe 4G8B · UniProt D2J2T6
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