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Crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Analyse Crystal structures of transition state analogue inhibitors of inosine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2B1I
- 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
- 3.5.4.10, 2.1.2.3
- UniProt
- P31335
- Ligands
- 93A, K
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional purine biosynthesis protein purh (EC 3.5.4.10, 2.1.2.3) | protein | 590 | 43% helix, 19% strand | P31335 |
Ligands and binding sites
- 93A · [3,4-dihydroxy-5R-(2,2,4-trioxo-1,2R,3S,4R-tetrahydro-2L6-imidazo[4,5-c][1,2,6]thiadiazin-7-yl) tetrahydrofuran-2-yl]methyl dihydrogen phosphate · ligand · 4 copies · chains A, 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
12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 549 | 0.77 | 0.84 | 76 | empty |
| 2 | 1184 | 0.77 | 0.79 | 111 | empty |
| 3 | 76 | 0.74 | 0.98 | 22 | empty |
| 4 | 76 | 0.74 | 0.98 | 23 | empty |
| 5 | 424 | 0.73 | 0.83 | 56 | 93A |
Interfaces
1 interface between chains.
- A–B · 6015 Ų buried · 100 hydrogen bonds · protein-protein
Compared structures
- 2B1I · 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 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 P31335
- Elsewhere: RCSB PDB 2B1I · PDBe 2B1I · UniProt P31335
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