Research workbench
Crystal structure of fumarylacetoacetate hydrolase complexed with fumarate and acetoacetate
Analyse Crystal structure of fumarylacetoacetate hydrolase complexed with fumarate and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1QCO
- Type
- protein
- Length
- 834 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fumarylacetoacetate hydrolase
- EC
- 3.7.1.2
- UniProt
- P35505
- Ligands
- FUM, AAE, NI, CA
- Pockets
- 8 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fumarylacetoacetate hydrolase (EC 3.7.1.2) | protein | 416 | 25% helix, 27% strand | P35505 |
| B | Fumarylacetoacetate hydrolase (EC 3.7.1.2) | protein | 418 | 25% helix, 28% strand | P35505 |
Ligands and binding sites
- FUM · Fumaric acid · ligand · 2 copies · chains A, B
- AAE · Acetoacetic acid · ligand · 2 copies · chains A, B
- NI · Nickel (II) ion · metal · 5 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 224 | 0.66 | 0.84 | 37 | CA, FUM, AAE |
| 2 | 231 | 0.63 | 0.82 | 40 | FUM, AAE |
| 3 | 68 | 0.53 | 0.86 | 16 | empty |
| 4 | 63 | 0.49 | 0.85 | 15 | empty |
| 5 | 108 | 0.34 | 0.73 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 2820 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 1QCO · Crystal structure of fumarylacetoacetate hydrolase complexed with fumarate and… · the same entry in another collection · chain A against A, TM-score 1.00
- P35505 · AlphaFold monomer V2.0 prediction for fumarylacetoacetase (P35505) · a predicted model of the same protein · chain A 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 P35505
- Elsewhere: RCSB PDB 1QCO · PDBe 1QCO · UniProt P35505
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