MolNFT v1 · #186188 · protein
Crystal structure of gmp reductase from mycobacterium smegmatis in complex with gmp.
7R50 · Inosine-5-monophosphate dehydrogenase GUAB1: “Crystal structure of gmp reductase from mycobacterium smegmatis in complex with gmp.”. X-ray diffraction, 1 ligand (5GP), 20 pockets (best druggability 0.87). MolNFT v1 #186188 on…
- PDB
- 7R50
- Type
- protein
- Length
- 7,307 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inosine-5-monophosphate dehydrogenase GUAB1
- EC
- 1.1.1.-
- UniProt
- I7GA39
- Ligands
- 5GP
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 16 distinct chains · 33% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 473 | 33% helix, 19% strand | I7GA39 |
| B | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 447 | 34% helix, 20% strand | I7GA39 |
| C | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 446 | 34% helix, 22% strand | I7GA39 |
| D | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 468 | 33% helix, 20% strand | I7GA39 |
| E | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 468 | 33% helix, 19% strand | I7GA39 |
| F | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 440 | 33% helix, 20% strand | I7GA39 |
| G | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 424 | 35% helix, 18% strand | I7GA39 |
| H | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 468 | 33% helix, 21% strand | I7GA39 |
| I | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 466 | 35% helix, 20% strand | I7GA39 |
| J | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 440 | 34% helix, 18% strand | I7GA39 |
| K | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 450 | 32% helix, 21% strand | I7GA39 |
| L | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 465 | 33% helix, 19% strand | I7GA39 |
| M | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 471 | 35% helix, 20% strand | I7GA39 |
| N | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 461 | 33% helix, 20% strand | I7GA39 |
| O | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 455 | 34% helix, 20% strand | I7GA39 |
| P | Inosine-5-monophosphate dehydrogenase GUAB1 (EC 1.1.1.-) | protein | 465 | 33% helix, 20% strand | I7GA39 |
Ligands and binding sites
- 5GP · Guanosine-5'-monophosphate · ligand · 16 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 871 | 0.87 | 0.89 | 105 | empty |
| 2 | 756 | 0.84 | 0.88 | 103 | 5GP |
| 3 | 527 | 0.84 | 0.90 | 76 | 5GP |
| 4 | 551 | 0.84 | 0.90 | 85 | 5GP |
| 5 | 372 | 0.84 | 0.93 | 58 | 5GP |
Interfaces
41 interfaces between chains.
- M–N · 2262 Ų buried · 28 hydrogen bonds · protein-protein
- G–H · 2241 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 2228 Ų buried · 27 hydrogen bonds · protein-protein
- N–O · 2208 Ų buried · 22 hydrogen bonds · protein-protein
- E–F · 2196 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 7R50 · Crystal structure of GMP reductase from mycobacterium smegmatis in complex with GMP. · 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 I7GA39
- Elsewhere: RCSB PDB 7R50 · PDBe 7R50 · UniProt I7GA39
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