MolNFT v1 · #12563 · protein
Crystal structure of citrobacter amalonaticus methylaspartate ammonia lyase
1KKO · 3-methylaspartate ammonia-lyase: “Crystal structure of citrobacter amalonaticus methylaspartate ammonia lyase”. X-ray diffraction, 1 ligand (SO4), 4 pockets (best druggability 0.82). MolNFT v1 #12563 on GenesisL1: 3D structure…
- PDB
- 1KKO
- Type
- protein
- Length
- 822 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-methylaspartate ammonia-lyase
- EC
- 4.3.1.2
- UniProt
- O66145
- Ligands
- SO4
- Pockets
- 4 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-methylaspartate ammonia-lyase (EC 4.3.1.2) | protein | 411 | 45% helix, 18% strand | O66145 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 613 | 0.82 | 0.87 | 51 | empty |
| 2 | 974 | 0.78 | 0.80 | 121 | SO4 |
| 3 | 91 | 0.36 | 0.74 | 24 | empty |
| 4 | 81 | 0.31 | 0.72 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2182 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified, 2 disulfide (engineered, disulfide).
Compared structures
- 1KKO · Crystal structure of citrobacter amalonaticus methylaspartate ammonia lyase · the same entry in another collection · chain A against A, TM-score 1.00
- O66145 · AlphaFold monomer V2.0 prediction for methylaspartate ammonia-lyase (O66145) · 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 O66145
- Elsewhere: RCSB PDB 1KKO · PDBe 1KKO · UniProt O66145
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