MolNFT v1 · #2643 · protein
New insights into inhibitor design from the crystal structure and NMR studies of E. COLI gar transformylase in complex with beta-gar and 10-formyl-5,8,10-trideazafolic acid.
1C2T · Glycinamide ribonucleotide transformylase: “New insights into inhibitor design from the crystal structure and NMR studies of E. COLI gar transformylase…”. X-ray diffraction, 2 ligands (NHS, GAR), 4 pockets (best druggability 0.68).…
- PDB
- 1C2T
- Type
- protein
- Length
- 418 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycinamide ribonucleotide transformylase
- EC
- 2.1.2.2
- UniProt
- P08179
- Ligands
- NHS, GAR
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glycinamide ribonucleotide transformylase (EC 2.1.2.2) | protein | 209 | 35% helix, 25% strand | P08179 |
Ligands and binding sites
- NHS · 10-formyl-5,8,10-trideazafolic acid · ligand · 2 copies · chains A, B
- GAR · Glycinamide ribonucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 356 | 0.68 | 0.81 | 37 | NHS, GAR |
| 2 | 344 | 0.65 | 0.80 | 37 | NHS, GAR |
| 3 | 337 | 0.63 | 0.79 | 38 | empty |
| 4 | 65 | 0.36 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 281 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1C2T · New insights into inhibitor design from the crystal structure and NMR studies of E. COLI… · the same entry in another collection · chain A against A, TM-score 1.00
- P08179 · AlphaFold monomer V2.0 prediction for phosphoribosylglycinamide formyltransferase (P08179) · a predicted model of the same protein · chain B 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 P08179
- Elsewhere: RCSB PDB 1C2T · PDBe 1C2T · UniProt P08179
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