MolNFT v1 · #18420 · protein
Crystal structure of glutaconate coenzyme a-transferase from acidaminococcus fermentans to 2.55 angstoms resolution
1POI: “Crystal structure of glutaconate coenzyme a-transferase from acidaminococcus fermentans to 2.55 angstoms…”. X-ray diffraction, 1 ligand (CU), 16 pockets (best druggability 0.81). MolNFT v1 #18420 on GenesisL1: 3D structure, binding…
- PDB
- 1POI
- Type
- protein
- Length
- 1,154 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutaconate coenzyme a-transferase
- UniProt
- Q59111, Q59112
- Ligands
- CU
- Pockets
- 16 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Glutaconate coenzyme a-transferase | protein | 317 | 36% helix, 24% strand | Q59111 |
| B, D | Glutaconate coenzyme a-transferase | protein | 260 | 27% helix, 22% strand | Q59112 |
Ligands and binding sites
- CU · Copper (II) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 740 | 0.81 | 0.85 | 79 | empty |
| 2 | 707 | 0.75 | 0.81 | 50 | empty |
| 3 | 664 | 0.74 | 0.80 | 43 | empty |
| 4 | 418 | 0.67 | 0.79 | 46 | empty |
| 5 | 399 | 0.66 | 0.80 | 45 | empty |
Interfaces
5 interfaces between chains.
- C–D · 2010 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 1989 Ų buried · 32 hydrogen bonds · protein-protein
- A–C · 990 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 871 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 867 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 1POI · Crystal structure of glutaconate coenzyme a-transferase from acidaminococcus fermentans… · the same entry in another collection · chain D against D, TM-score 1.00
- Q59111 · AlphaFold monomer V2.0 prediction for glutaconate CoA-transferase subunit a (Q59111) · a predicted model of the same protein · chain C against A, TM-score 0.99
- Q59112 · AlphaFold monomer V2.0 prediction for glutaconate CoA-transferase subunit B (Q59112) · a predicted model of the same protein · chain B 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 Q59111
- Every structure of UniProt Q59112
- Elsewhere: RCSB PDB 1POI · PDBe 1POI · UniProt Q59111 · UniProt Q59112
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