MolNFT v1 · #66217 · protein
1.7 ångström resolution crystal structure of an acyl carrier protein S-malonyltransferase from vibrio cholerae O1 biovar eltor str. N16961
3HJV · Malonyl CoA-acyl carrier protein transacylase: “1.7 ångström resolution crystal structure of an acyl carrier protein S-malonyltransferase from vibrio…”. X-ray diffraction, 3 ligands (8JZ, SO4, CL), 3 pockets (best druggability…
- PDB
- 3HJV
- Type
- protein
- Length
- 612 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Malonyl CoA-acyl carrier protein transacylase
- UniProt
- Q9KQH6
- Ligands
- 8JZ, SO4, CL
- Pockets
- 3 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malonyl CoA-acyl carrier protein transacylase | protein | 306 | 51% helix, 15% strand | Q9KQH6 |
| B | Malonyl CoA-acyl carrier protein transacylase | protein | 306 | 51% helix, 17% strand | Q9KQH6 |
Ligands and binding sites
- 8JZ · butyl acetate · ligand · chains A
- SO4 · Sulfate ion · ion · 18 copies · chains A, B
- CL · Chloride ion · ion · 9 copies · chains A, B
- CXS · 3-cyclohexyl-1-propylsulfonic acid · additive · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1034 | 0.89 | 0.90 | 112 | SO4, CXS, CL |
| 2 | 113 | 0.59 | 0.86 | 28 | empty |
| 3 | 50 | 0.25 | 0.74 | 17 | CXS, SO4 |
Interfaces
1 interface between chains.
- A–B · 1185 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3HJV · 1.7 Angstrom resolution crystal structure of an acyl carrier protein S-malonyltransferase… · 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 Q9KQH6
- Elsewhere: RCSB PDB 3HJV · PDBe 3HJV · UniProt Q9KQH6
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