MolNFT v1 · #162782 · protein
Crystal structure of phgdh in complex with compound 40
6RJ2 · D-3-phosphoglycerate dehydrogenase: “Crystal structure of phgdh in complex with compound 40”. X-ray diffraction, 2 ligands (K52, SO4), 5 pockets (best druggability 0.65). MolNFT v1 #162782 on GenesisL1: 3D structure, binding sites…
- PDB
- 6RJ2
- Type
- protein
- Length
- 601 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- D-3-phosphoglycerate dehydrogenase
- EC
- 1.1.1.95, 1.1.1.399, 1.1.1.37
- UniProt
- O43175
- Ligands
- K52, SO4
- Pockets
- 5 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | D-3-phosphoglycerate dehydrogenase (EC 1.1.1.95, 1.1.1.399, 1.1.1.37) | protein | 299 | 40% helix, 17% strand | O43175 |
| B | D-3-phosphoglycerate dehydrogenase (EC 1.1.1.95, 1.1.1.399, 1.1.1.37) | protein | 302 | 41% helix, 18% strand | O43175 |
Ligands and binding sites
- K52 · ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 358 | 0.65 | 0.80 | 46 | SO4 |
| 2 | 373 | 0.63 | 0.78 | 48 | K52 |
| 3 | 139 | 0.40 | 0.74 | 18 | empty |
| 4 | 82 | 0.34 | 0.75 | 23 | empty |
| 5 | 53 | 0.32 | 0.77 | 13 | K52 |
Interfaces
1 interface between chains.
- A–B · 2586 Ų buried · 55 hydrogen bonds · protein-protein
Compared structures
- 6RJ2 · Crystal structure of PHGDH in complex with compound 40 · the same entry in another collection · chain A against A, TM-score 1.00
- O43175 · AlphaFold monomer V2.0 prediction for D-3-phosphoglycerate dehydrogenase (O43175) · a predicted model of the same protein · chain B 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 O43175
- Elsewhere: RCSB PDB 6RJ2 · PDBe 6RJ2 · UniProt O43175
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