Research workbench
Human fatty acid synthase PSI/KR tri-domain with NADPH and GSK2194069
Analyse Human fatty acid synthase PSI/KR tri-domain with NADPH and GSK2194069 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4PIV
- Type
- protein
- Length
- 1,220 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty acid synthase
- EC
- 2.3.1.85
- UniProt
- P49327
- Ligands
- NDP, 2W4, SO4
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty acid synthase (EC 2.3.1.85) | protein | 610 | 40% helix, 24% strand | P49327 |
| B | Fatty acid synthase (EC 2.3.1.85) | protein | 610 | 41% helix, 23% strand | P49327 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 2W4 · 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- CAC · Cacodylate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 821 | 0.83 | 0.85 | 89 | NDP, 2W4 |
| 2 | 999 | 0.82 | 0.83 | 113 | NDP, 2W4 |
| 3 | 506 | 0.64 | 0.76 | 35 | empty |
| 4 | 395 | 0.59 | 0.76 | 40 | empty |
| 5 | 208 | 0.58 | 0.80 | 33 | empty |
Interfaces
1 interface between chains.
- A–B · 486 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4PIV · Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069 · the same entry in another collection · chain A against A, TM-score 1.00
- P49327 · AlphaFold monomer V2.0 prediction for fatty acid synthase (P49327) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P49327
- Elsewhere: RCSB PDB 4PIV · PDBe 4PIV · UniProt P49327
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