MolNFT v1 · #30890 · protein
Mechanisms of feedback regulation and drug resistance of CTP synthetases: structure of the E. COLI CTPS/CTP complex at 2.8- ångström resolution.
2AD5 · CTP synthase: “Mechanisms of feedback regulation and drug resistance of CTP synthetases: structure of the E. COLI CTPS/CTP…”. X-ray diffraction, 3 ligands (ADP, CTP, MG), 11 pockets (best druggability 0.73). MolNFT v1 #30890 on…
- PDB
- 2AD5
- Type
- protein
- Length
- 1,070 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CTP synthase
- EC
- 6.3.4.2
- UniProt
- P0A7E5
- Ligands
- ADP, CTP, MG
- Pockets
- 11 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CTP synthase (EC 6.3.4.2) | protein | 534 | 40% helix, 21% strand | P0A7E5 |
| B | CTP synthase (EC 6.3.4.2) | protein | 536 | 40% helix, 22% strand | P0A7E5 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- CTP · Cytidine-5'-triphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 737 | 0.73 | 0.79 | 74 | MG, ADP, CTP |
| 2 | 131 | 0.71 | 0.91 | 23 | empty |
| 3 | 580 | 0.68 | 0.77 | 52 | MG, ADP |
| 4 | 110 | 0.67 | 0.90 | 24 | empty |
| 5 | 148 | 0.61 | 0.84 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 839 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2AD5 · Mechanisms of feedback regulation and drug resistance of CTP synthetases: structure of… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A7E5 · AlphaFold monomer V2.0 prediction for CTP synthase (P0A7E5) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P0A7E5
- Elsewhere: RCSB PDB 2AD5 · PDBe 2AD5 · UniProt P0A7E5
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