MolNFT v1 · #15275 · protein
Crystal structure of beta-ketoacyl-acp synthase III with bound dichlorobenzyloxy-indole-carboxylic acid inhibitor
1MZS · 3-oxoacyl-[acyl-carrier-protein] synthase III: “Crystal structure of beta-ketoacyl-acp synthase III with bound dichlorobenzyloxy-indole-carboxylic acid…”. X-ray diffraction, 2 ligands (669, PO4), 1 pocket (best druggability 0.67).…
- PDB
- 1MZS
- Type
- protein
- Length
- 317 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase III
- EC
- 2.3.1.41
- UniProt
- P0A6R0
- Ligands
- 669, PO4
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] synthase III (EC 2.3.1.41) | protein | 317 | 40% helix, 25% strand | P0A6R0 |
Ligands and binding sites
- 669 · 1-(5-carboxypentyl)-5-(2,6-dichlorobenzyloxy)-1H-indole-2-carboxylic acid · ligand · chains A
- PO4 · Phosphate ion · ion · chains A
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 | 237 | 0.67 | 0.84 | 36 | 669 |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 1MZS · CRYSTAL STRUCTURE OF BETA-KETOACYL-ACP SYNTHASE III WITH BOUND… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A6R0 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] synthase 3… · a predicted model of the same protein · 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 P0A6R0
- Elsewhere: RCSB PDB 1MZS · PDBe 1MZS · UniProt P0A6R0
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