MolNFT v1 · #119368 · protein
Pseudomonas aeruginosa rmla in complex with allosteric inhibitor
5FU0 · Glucose-1-phosphate thymidylyltransferase: “Pseudomonas aeruginosa rmla in complex with allosteric inhibitor”. X-ray diffraction, 2 ligands (FKH, CL), 20 pockets (best druggability 0.80). MolNFT v1 #119368 on GenesisL1: 3D…
- PDB
- 5FU0
- Type
- protein
- Length
- 1,177 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucose-1-phosphate thymidylyltransferase
- EC
- 2.7.7.24
- UniProt
- Q9HU22
- Ligands
- FKH, CL
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Glucose-1-phosphate thymidylyltransferase (EC 2.7.7.24) | protein | 296 | 36% helix, 22% strand | Q9HU22 |
| B | Glucose-1-phosphate thymidylyltransferase (EC 2.7.7.24) | protein | 293 | 35% helix, 22% strand | Q9HU22 |
| D | Glucose-1-phosphate thymidylyltransferase (EC 2.7.7.24) | protein | 292 | 39% helix, 23% strand | Q9HU22 |
Ligands and binding sites
- FKH · N-(6-amino-1-(3-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide · ligand · 4 copies · chains A, B, C, D
- CL · Chloride ion · ion · 4 copies · chains A, B, C, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 105 | 0.80 | 0.99 | 16 | empty |
| 2 | 82 | 0.77 | 0.99 | 16 | empty |
| 3 | 858 | 0.76 | 0.80 | 105 | empty |
| 4 | 473 | 0.72 | 0.82 | 45 | empty |
| 5 | 426 | 0.72 | 0.83 | 45 | empty |
Interfaces
5 interfaces between chains.
- A–B · 1429 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1293 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 448 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 367 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 305 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 5FU0 · Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor · 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 Q9HU22
- Elsewhere: RCSB PDB 5FU0 · PDBe 5FU0 · UniProt Q9HU22
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.