MolNFT v1 · #33123 · protein
Human ornithine aminotransferase complexed with L-canaline
2CAN: “Human ornithine aminotransferase complexed with L-canaline”. X-ray diffraction, 2 ligands (CAN, PLP), 6 pockets (best druggability 0.79). MolNFT v1 #33123 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2CAN
- Type
- protein
- Length
- 1,206 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ornithine aminotransferase
- EC
- 2.6.1.13
- UniProt
- P04181
- Ligands
- CAN, PLP
- Pockets
- 6 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Ornithine aminotransferase (EC 2.6.1.13) | protein | 402 | 39% helix, 20% strand | P04181 |
Ligands and binding sites
- CAN · Canaline · ligand · 3 copies · chains A, B, C
- PLP · Pyridoxal-5'-phosphate · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 465 | 0.79 | 0.87 | 66 | CAN, PLP |
| 2 | 412 | 0.76 | 0.85 | 55 | CAN, PLP |
| 3 | 823 | 0.72 | 0.77 | 55 | empty |
| 4 | 609 | 0.67 | 0.76 | 70 | CAN, PLP |
| 5 | 58 | 0.49 | 0.86 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–B · 5275 Ų buried · 83 hydrogen bonds · protein-protein
- B–C · 595 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 193 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2CAN · Human ornithine aminotransferase complexed with L-canaline · the same entry in another collection · chain B against B, TM-score 1.00
- P04181 · AlphaFold monomer V2.0 prediction for ornithine aminotransferase, mitochondrial (P04181) · 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 P04181
- Elsewhere: RCSB PDB 2CAN · PDBe 2CAN · UniProt P04181
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