MolNFT v1 · #100452 · protein
Crystal structure of the inosine 5'-monophosphate dehydrogenase, with a internal deletion of cbs domain from bacillus anthracis str. ames complexed with P68
4MY1 · Inosine-5'-monophosphate dehydrogenase: “Crystal structure of the inosine 5'-monophosphate dehydrogenase, with a internal deletion of cbs domain from…”. X-ray diffraction, 2 ligands (IMP, P68), 20 pockets (best druggability 0.82).…
- PDB
- 4MY1
- Type
- protein
- Length
- 2,798 residues
- Chains
- 8
- 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, P68
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 7 distinct chains · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, H | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 349 | 38% helix, 21% strand | Q81W29 |
| B | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 351 | 38% helix, 20% strand | Q81W29 |
| C | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 354 | 36% helix, 21% strand | Q81W29 |
| D | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 348 | 38% helix, 21% strand | Q81W29 |
| E | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 347 | 36% helix, 21% strand | Q81W29 |
| F | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 353 | 37% helix, 23% strand | Q81W29 |
| G | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 347 | 35% helix, 22% strand | Q81W29 |
Ligands and binding sites
- IMP · Inosinic acid · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- P68 · 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea · ligand · 8 copies · chains A, C, B, D, E, G, F, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 964 | 0.82 | 0.83 | 86 | IMP, P68 |
| 2 | 859 | 0.80 | 0.83 | 73 | IMP, P68 |
| 3 | 621 | 0.79 | 0.84 | 61 | IMP, P68 |
| 4 | 747 | 0.78 | 0.82 | 65 | P68, IMP |
| 5 | 765 | 0.78 | 0.82 | 70 | IMP, P68 |
Interfaces
14 interfaces between chains.
- A–B · 2696 Ų buried · 48 hydrogen bonds · protein-protein
- A–C · 2642 Ų buried · 47 hydrogen bonds · protein-protein
- C–D · 2629 Ų buried · 47 hydrogen bonds · protein-protein
- G–H · 2619 Ų buried · 46 hydrogen bonds · protein-protein
- E–F · 2598 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 4MY1 · Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase, with a 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 4MY1 · PDBe 4MY1 · UniProt Q81W29
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