MolNFT v1 · #24476 · protein
Molecular mechanism of enantioselective proton transfer to carbon in catalytic antibody 14D9
1UWG: “Molecular mechanism of enantioselective proton transfer to carbon in catalytic antibody 14D9”. X-ray diffraction, 2 ligands (KHA, PO4), 9 pockets (best druggability 0.69). MolNFT v1 #24476 on GenesisL1: 3D structure, binding sites…
- PDB
- 1UWG
- Type
- protein
- Length
- 842 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Antibody 14D9
- Ligands
- KHA, PO4
- Pockets
- 9 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 8% helix, 52% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| H, Y | Antibody 14D9 | protein | 208 | 10% helix, 51% strand | — |
| L, X | Antibody 14D9 | protein | 213 | 6% helix, 52% strand | — |
Ligands and binding sites
- KHA · 1-(4-{[(2-hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium · ligand · 2 copies · chains H, L, X, Y
- PO4 · Phosphate ion · ion · 6 copies · chains H, L, X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 915 | 0.69 | 0.75 | 85 | PO4 |
| 2 | 169 | 0.59 | 0.82 | 24 | KHA |
| 3 | 174 | 0.58 | 0.81 | 26 | KHA |
| 4 | 504 | 0.58 | 0.73 | 56 | empty |
| 5 | 449 | 0.56 | 0.73 | 56 | empty |
Interfaces
3 interfaces between chains.
- X–Y · 1657 Ų buried · 9 hydrogen bonds · protein-protein
- H–L · 1650 Ų buried · 11 hydrogen bonds · protein-protein
- L–X · 895 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
- 1UWG · Molecular Mechanism of Enantioselective Proton Transfer to Carbon in Catalytic Antibody… · the same entry in another collection · chain H against H, 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
- Elsewhere: RCSB PDB 1UWG · PDBe 1UWG
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