MolNFT v1 · #32731 · protein
Structure of E.COLI kas I H298E mutant in complex with C12 fatty acid
2BZ3 · 3-oxoacyl-[acyl-carrier-protein] synthase I: “Structure of E.COLI kas I H298E mutant in complex with C12 fatty acid”. X-ray diffraction, 3 ligands (DAO, NH4, SO4), 11 pockets (best druggability 0.75). MolNFT v1 #32731 on GenesisL1…
- PDB
- 2BZ3
- Type
- protein
- Length
- 1,620 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase I
- EC
- 2.3.1.41
- UniProt
- P14926
- Ligands
- DAO, NH4, SO4
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 3-oxoacyl-[acyl-carrier-protein] synthase I (EC 2.3.1.41) | protein | 405 | 38% helix, 22% strand | P14926 |
Ligands and binding sites
- DAO · Lauric acid · ligand · 4 copies · chains A, B, C, D
- NH4 · Ammonium ion · ion · 4 copies · chains A, C, D, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 271 | 0.75 | 0.88 | 51 | DAO |
| 2 | 237 | 0.75 | 0.89 | 52 | DAO |
| 3 | 66 | 0.74 | 0.98 | 16 | DAO |
| 4 | 241 | 0.72 | 0.87 | 49 | DAO |
| 5 | 153 | 0.66 | 0.87 | 36 | empty |
Interfaces
3 interfaces between chains.
- C–D · 3008 Ų buried · 50 hydrogen bonds · protein-protein
- A–B · 2985 Ų buried · 47 hydrogen bonds · protein-protein
- A–C · 406 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 2BZ3 · Structure of E.coli KAS I H298E mutant in complex with C12 fatty acid · 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 P14926
- Elsewhere: RCSB PDB 2BZ3 · PDBe 2BZ3 · UniProt P14926
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