MolNFT v1 · #104188 · protein
Crystal structure of inosine 5'-monophosphate dehydrogenase from clostridium perfringens complexed with imp and C91
4Q32 · Inosine-5'-monophosphate dehydrogenase: “Crystal structure of inosine 5'-monophosphate dehydrogenase from clostridium perfringens complexed with imp…”. X-ray diffraction, 2 ligands (IMP, C91), 13 pockets (best druggability 0.80).…
- PDB
- 4Q32
- Type
- protein
- Length
- 1,358 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inosine-5'-monophosphate dehydrogenase
- EC
- 1.1.1.205
- UniProt
- Q0TN42
- Ligands
- IMP, C91
- Pockets
- 13 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 337 | 36% helix, 22% strand | Q0TN42 |
| B | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 341 | 36% helix, 21% strand | Q0TN42 |
| C | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 341 | 37% helix, 22% strand | Q0TN42 |
| D | Inosine-5'-monophosphate dehydrogenase (EC 1.1.1.205) | protein | 339 | 37% helix, 22% strand | Q0TN42 |
Ligands and binding sites
- IMP · Inosinic acid · ligand · 4 copies · chains A, B, C, D
- C91 · N-(naphthalen-2-yl)-2-[2-(pyridin-2-yl)-1H-benzimidazol-1-yl]acetamide · ligand · 4 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 976 | 0.80 | 0.82 | 90 | C91, IMP |
| 2 | 985 | 0.80 | 0.81 | 81 | C91, IMP |
| 3 | 902 | 0.79 | 0.82 | 87 | IMP, C91 |
| 4 | 741 | 0.77 | 0.82 | 68 | IMP, C91 |
| 5 | 553 | 0.68 | 0.78 | 44 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2237 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 2209 Ų buried · 32 hydrogen bonds · protein-protein
- A–B · 2173 Ų buried · 34 hydrogen bonds · protein-protein
- A–C · 1987 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 4Q32 · Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens… · 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 Q0TN42
- Elsewhere: RCSB PDB 4Q32 · PDBe 4Q32 · UniProt Q0TN42
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