MolNFT v1 · #100461 · protein
Crystal structure of the inosine 5'-monophosphate dehydrogenase with an internal deletion of the cbs domain from bacillus anthracis str. ames complexed with inhibitor A110
4MYA · Inosine-5'-monophosphate dehydrogenase: “Crystal structure of the inosine 5'-monophosphate dehydrogenase with an internal deletion of the cbs domain…”. X-ray diffraction, 2 ligands (IMP, 2EY), 8 pockets (best druggability 0.77).…
- PDB
- 4MYA
- Type
- protein
- Length
- 697 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inosine-5'-monophosphate dehydrogenase
- EC
- 1.1.1.205
- UniProt
- Q81W29
- Ligands
- IMP, 2EY
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 349 | 36% helix, 19% strand | Q81W29 |
| B | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 348 | 36% helix, 19% strand | Q81W29 |
Ligands and binding sites
- IMP · Inosinic acid · ligand · 2 copies · chains A, B
- 2EY · 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 439 | 0.77 | 0.86 | 45 | IMP, 2EY |
| 2 | 465 | 0.75 | 0.84 | 55 | IMP, 2EY |
| 3 | 667 | 0.70 | 0.78 | 73 | empty |
| 4 | 231 | 0.54 | 0.77 | 25 | empty |
| 5 | 233 | 0.52 | 0.76 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 441 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4MYA · Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion… · the same entry in another collection · 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 Q81W29
- Elsewhere: RCSB PDB 4MYA · PDBe 4MYA · UniProt Q81W29
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