MolNFT v1 · #52774 · protein
Structure of the fungal type I fas ppt domain in complex with CoA
2WAT · 3-oxoacyl-[acyl-carrier-protein] synthase: “Structure of the fungal type I fas ppt domain in complex with CoA”. X-ray diffraction, 3 ligands (COA, MG, CL), 16 pockets (best druggability 0.64). MolNFT v1 #52774 on GenesisL1: 3D…
- PDB
- 2WAT
- Type
- protein
- Length
- 716 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase
- EC
- 2.7.8.7, 2.3.1.41
- UniProt
- P19097
- Ligands
- COA, MG, CL
- Pockets
- 16 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.7.8.7, 2.3.1.41) | protein | 121 | 38% helix, 27% strand | P19097 |
| B, C, D, E | 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.7.8.7, 2.3.1.41) | protein | 120 | 38% helix, 28% strand | P19097 |
| F | 3-oxoacyl-[acyl-carrier-protein] synthase (EC 2.7.8.7, 2.3.1.41) | protein | 115 | 40% helix, 29% strand | P19097 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 5 copies · chains A, B, C, D, E, F
- MG · Magnesium ion · metal · 5 copies · chains B, C, A, D, E, F
- CL · Chloride ion · ion · 4 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 432 | 0.64 | 0.78 | 43 | MG, COA |
| 2 | 477 | 0.64 | 0.77 | 42 | COA, MG |
| 3 | 494 | 0.64 | 0.77 | 44 | COA, MG |
| 4 | 347 | 0.57 | 0.76 | 46 | COA, MG |
| 5 | 196 | 0.49 | 0.76 | 23 | empty |
Interfaces
13 interfaces between chains.
- A–C · 698 Ų buried · 10 hydrogen bonds · protein-protein
- D–E · 676 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 637 Ų buried · 9 hydrogen bonds · protein-protein
- D–F · 633 Ų buried · 6 hydrogen bonds · protein-protein
- E–F · 632 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2WAT · Structure of the fungal type I FAS PPT domain in complex with CoA · the same entry in another collection · chain F against F, TM-score 1.00
- P19097 · AlphaFold monomer V2.0 prediction for fatty acid synthase subunit alpha (P19097) · a predicted model of the same protein · chain F against A, TM-score 0.98
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 P19097
- Elsewhere: RCSB PDB 2WAT · PDBe 2WAT · UniProt P19097
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