MolNFT v1 · #51567 · protein
Beta-ketoacyl-acp synthase I (kas) from E. COLI with bound amino- thiazole inhibitor
2VBA · 3-oxoacyl-[acyl-carrier-protein] synthase 1: “Beta-ketoacyl-acp synthase I (kas) from E. COLI with bound amino- thiazole inhibitor”. X-ray diffraction, 1 ligand (P4T), 10 pockets (best druggability 0.76). MolNFT v1 #51567 on…
- PDB
- 2VBA
- Type
- protein
- Length
- 1,618 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 1
- EC
- 2.3.1.41
- UniProt
- P0A953
- Ligands
- P4T
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | 3-oxoacyl-[acyl-carrier-protein] synthase 1 (EC 2.3.1.41) | protein | 404 | 37% helix, 22% strand | P0A953 |
| C | 3-oxoacyl-[acyl-carrier-protein] synthase 1 (EC 2.3.1.41) | protein | 406 | 37% helix, 22% strand | P0A953 |
Ligands and binding sites
- P4T · 2-phenylamino-4-methyl-5-acetyl thiazole · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 259 | 0.76 | 0.89 | 49 | P4T |
| 2 | 175 | 0.72 | 0.90 | 48 | empty |
| 3 | 183 | 0.72 | 0.89 | 48 | empty |
| 4 | 186 | 0.70 | 0.87 | 48 | empty |
| 5 | 168 | 0.48 | 0.77 | 34 | empty |
Interfaces
5 interfaces between chains.
- A–B · 3012 Ų buried · 51 hydrogen bonds · protein-protein
- C–D · 2982 Ų buried · 51 hydrogen bonds · protein-protein
- A–C · 245 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 124 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 117 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2VBA · beta-ketoacyl-ACP synthase I (KAS) from E. coli with bound amino- thiazole inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
- P0A953 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] synthase 1… · a predicted model of the same protein · chain D 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 P0A953
- Elsewhere: RCSB PDB 2VBA · PDBe 2VBA · UniProt P0A953
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