Research workbench
Crystal structure of a putative 3-oxoacyl-(acyl carrier protein) reductase from bacillus anthracis at 1.87 a resolution
Analyse Crystal structure of a putative 3-oxoacyl-(acyl carrier protein) reductase from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ICC
- Type
- protein
- Length
- 510 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative 3-oxoacyl-(acyl carrier protein) reductase
- UniProt
- Q81S30
- Ligands
- NAP, CL, SO4
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Putative 3-oxoacyl-(acyl carrier protein) reductase | protein | 255 | 47% helix, 18% strand | Q81S30 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains 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 | 427 | 0.77 | 0.86 | 48 | NAP |
| 2 | 569 | 0.76 | 0.83 | 53 | CL, NAP, SO4 |
| 3 | 110 | 0.59 | 0.86 | 20 | empty |
| 4 | 128 | 0.38 | 0.73 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1546 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 3ICC · Crystal structure of a putative 3-oxoacyl-(acyl carrier protein) reductase from Bacillus… · 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 Q81S30
- Elsewhere: RCSB PDB 3ICC · PDBe 3ICC · UniProt Q81S30
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