MolNFT v1 · #23687 · protein
Phosphopantothenoylcysteine synthetase from E. COLI, CTP-complex
1U7W · Coenzyme a biosynthesis bifunctional protein coabc: “Phosphopantothenoylcysteine synthetase from E. COLI, CTP-complex”. X-ray diffraction, 2 ligands (CTP, CA), 5 pockets (best druggability 0.69). MolNFT v1 #23687 on GenesisL1: 3D…
- PDB
- 1U7W
- Type
- protein
- Length
- 609 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coenzyme a biosynthesis bifunctional protein coabc
- EC
- 6.3.2.5
- UniProt
- P0ABQ0
- Ligands
- CTP, CA
- Pockets
- 5 · best druggability 0.69
Structure
x-ray diffraction · 3 distinct chains · 31% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coenzyme a biosynthesis bifunctional protein coabc (EC 6.3.2.5) | protein | 202 | 31% helix, 29% strand | P0ABQ0 |
| B | Coenzyme a biosynthesis bifunctional protein coabc (EC 6.3.2.5) | protein | 203 | 31% helix, 29% strand | P0ABQ0 |
| C | Coenzyme a biosynthesis bifunctional protein coabc (EC 6.3.2.5) | protein | 204 | 31% helix, 25% strand | P0ABQ0 |
Ligands and binding sites
- CTP · Cytidine-5'-triphosphate · ligand · 3 copies · chains A, B, C
- CA · Calcium ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 485 | 0.69 | 0.79 | 49 | CA, CTP |
| 2 | 497 | 0.68 | 0.79 | 52 | CA, CTP |
| 3 | 611 | 0.66 | 0.76 | 50 | empty |
| 4 | 312 | 0.62 | 0.79 | 40 | CA, CTP |
| 5 | 138 | 0.41 | 0.75 | 26 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1438 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 223 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 1U7W · Phosphopantothenoylcysteine synthetase from E. coli, CTP-complex · the same entry in another collection · chain A against A, TM-score 1.00
- P0ABQ0 · AlphaFold monomer V2.0 prediction for coenzyme a biosynthesis bifunctional protein coabc… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P0ABQ0
- Elsewhere: RCSB PDB 1U7W · PDBe 1U7W · UniProt P0ABQ0
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