MolNFT v1 · #40484 · protein
Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
2IU3 · Bifunctional purine biosynthesis protein purh: “Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase”. X-ray diffraction, 2 ligands (203, K), 13 pockets (best druggability 0.84). MolNFT…
- PDB
- 2IU3
- Type
- protein
- Length
- 1,180 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional purine biosynthesis protein purh
- EC
- 2.1.2.3, 3.5.4.10
- UniProt
- P31335
- Ligands
- 203, K
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional purine biosynthesis protein purh (EC 2.1.2.3, 3.5.4.10) | protein | 590 | 44% helix, 18% strand | P31335 |
Ligands and binding sites
- 203 · 1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide · ligand · chains B
- K · Potassium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 260 | 0.84 | 0.96 | 43 | empty |
| 2 | 1066 | 0.75 | 0.78 | 84 | empty |
| 3 | 831 | 0.73 | 0.78 | 72 | empty |
| 4 | 675 | 0.73 | 0.79 | 65 | empty |
| 5 | 806 | 0.72 | 0.77 | 73 | empty |
Interfaces
1 interface between chains.
- A–B · 6088 Ų buried · 86 hydrogen bonds · protein-protein
Compared structures
- 2IU3 · Crystal structures of transition state analogue inhibitors of inosine monophosphate… · the same entry in another collection · chain A against A, TM-score 1.00
- P31335 · AlphaFold monomer V2.0 prediction for bifunctional purine biosynthesis protein atic… · a predicted model of the same protein · chain A against A, 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
- Every structure of UniProt P31335
- Elsewhere: RCSB PDB 2IU3 · PDBe 2IU3 · UniProt P31335
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