MolNFT v1 · #112687 · protein
Pig brain GABA-at inactivated by (E)-(1S,3S)-3-amino-4- fluoromethylenyl-1-cyclopentanoic acid
4ZSW · 4-aminobutyrate aminotransferase, mitochondrial: “Pig brain GABA-at inactivated by (E)-(1S,3S)-3-amino-4- fluoromethylenyl-1-cyclopentanoic acid”. X-ray diffraction, 2 ligands (RW2, FES), 20 pockets (best druggability 0.83). MolNFT…
- PDB
- 4ZSW
- Type
- protein
- Length
- 1,844 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-aminobutyrate aminotransferase, mitochondrial
- EC
- 2.6.1.19, 2.6.1.22
- UniProt
- P80147
- Ligands
- RW2, FES
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 4-aminobutyrate aminotransferase, mitochondrial (EC 2.6.1.19, 2.6.1.22) | protein | 461 | 44% helix, 14% strand | P80147 |
Ligands and binding sites
- RW2 · (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid · ligand · 4 copies · chains A, B, C, D
- FES · Fe2/s2 (inorganic) cluster · ligand · 2 copies · chains A, B, C, D
- GOL · Glycerol · additive · 2 copies · chains B, C
- ACT · Acetate ion · additive · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 843 | 0.83 | 0.85 | 114 | FES, ACT, RW2 |
| 2 | 419 | 0.77 | 0.86 | 63 | FES, RW2 |
| 3 | 74 | 0.76 | 0.98 | 19 | empty |
| 4 | 73 | 0.75 | 0.98 | 20 | empty |
| 5 | 400 | 0.75 | 0.85 | 54 | RW2 |
Interfaces
2 interfaces between chains.
- A–B · 5485 Ų buried · 74 hydrogen bonds · protein-protein
- C–D · 5485 Ų buried · 76 hydrogen bonds · protein-protein
Compared structures
- 4ZSW · Pig Brain GABA-AT inactivated by (E)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic… · the same entry in another collection · chain D against D, TM-score 1.00
- P80147 · AlphaFold monomer V2.0 prediction for 4-aminobutyrate aminotransferase, mitochondrial… · a predicted model of the same protein · chain B 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 P80147
- Elsewhere: RCSB PDB 4ZSW · PDBe 4ZSW · UniProt P80147
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