MolNFT v1 · #88489 · protein
Crystal structure of human gamma-BUTYROBETAINE,2-oxoglutarate in complex with 449, a novel substrate
4CWD · Gamma-butyrobetaine dioxygenase: “Crystal structure of human gamma-BUTYROBETAINE,2-oxoglutarate in complex with 449, a novel substrate”. X-ray diffraction, 4 ligands (449, OGA, NI), 2 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 4CWD
- Type
- protein
- Length
- 385 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Gamma-butyrobetaine dioxygenase
- EC
- 1.14.11.1
- UniProt
- O75936
- Ligands
- 449, OGA, NI, ZN
- Pockets
- 2 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Gamma-butyrobetaine dioxygenase (EC 1.14.11.1) | protein | 385 | 30% helix, 29% strand | O75936 |
Ligands and binding sites
- 449 · 4-carboxy-1,1-dimethylpiperidin-1-ium · ligand · chains A
- OGA · N-oxalylglycine · ligand · chains A
- NI · Nickel (II) ion · metal · chains A
- ZN · Zinc ion · metal · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 166 | 0.77 | 0.93 | 36 | 449, OGA |
| 2 | 139 | 0.44 | 0.75 | 19 | empty |
Compared structures
- 4CWD · Crystal structure of human gamma-BUTYROBETAINE,2-oxoglutarate in complex with 449, a… · the same entry in another collection · chain A against A, TM-score 1.00
- O75936 · AlphaFold monomer V2.0 prediction for gamma-butyrobetaine dioxygenase (O75936) · 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 O75936
- Elsewhere: RCSB PDB 4CWD · PDBe 4CWD · UniProt O75936
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.