MolNFT v1 · #9788 · protein
Human S-adenosylmethionine decarboxylase with covalently bound pyruvoyl group and complexed with methylglyoxal bis-(guanylhydrazone)
1I7C · S-adenosylmethionine decarboxylase beta chain: “Human S-adenosylmethionine decarboxylase with covalently bound pyruvoyl group and complexed with…”. X-ray diffraction, 3 ligands (PYR, PUT, MGB), 2 pockets (best druggability 0.63).…
- PDB
- 1I7C
- Type
- protein
- Length
- 318 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S-adenosylmethionine decarboxylase beta chain; S-adenosylmethionine decarboxylase alpha…
- EC
- 4.1.1.50
- UniProt
- P17707
- Ligands
- PYR, PUT, MGB
- Pockets
- 2 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | S-adenosylmethionine decarboxylase beta chain (EC 4.1.1.50) | protein | 61 | 21% helix, 34% strand | P17707 |
| A | S-adenosylmethionine decarboxylase alpha chain (EC 4.1.1.50) | protein | 257 | 21% helix, 39% strand | P17707 |
Ligands and binding sites
- PYR · Pyruvic acid · ligand · chains B, A
- PUT · 1,4-diaminobutane · ligand · chains B, A
- MGB · Methylglyoxal bis-(guanylhydrazone) · ligand · chains B, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 173 | 0.63 | 0.84 | 26 | PYR, MGB |
| 2 | 216 | 0.57 | 0.80 | 40 | empty |
Interfaces
1 interface between chains.
- B–A · 3182 Ų buried · 53 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1I7C · Human S-adenosylmethionine decarboxylase with covalently bound pyruvoyl group and… · the same entry in another collection · chain B against B, TM-score 1.00
- P17707 · AlphaFold monomer V2.0 prediction for S-adenosylmethionine decarboxylase proenzyme… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P17707
- Elsewhere: RCSB PDB 1I7C · PDBe 1I7C · UniProt P17707
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