Research workbench
Crystal structure of an acetyltransferase (paia) in complex with CoA and dtt from bacillus subtilis, northeast structural genomics target SR64.
Analyse Crystal structure of an acetyltransferase (paia) in complex with CoA and dtt… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1TIQ
- Type
- protein
- Length
- 341 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protease synthase and sporulation negative regulatory protein pai 1
- UniProt
- P21340
- Ligands
- COA, SO4
- Pockets
- 3 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protease synthase and sporulation negative regulatory protein pai 1 | protein | 173 | 40% helix, 35% strand | P21340 |
| B | Protease synthase and sporulation negative regulatory protein pai 1 | protein | 168 | 37% helix, 36% strand | P21340 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · chains B
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 102 | 0.79 | 0.99 | 24 | empty |
| 2 | 563 | 0.71 | 0.80 | 49 | COA, DTT |
| 3 | 497 | 0.69 | 0.79 | 50 | COA |
Interfaces
1 interface between chains.
- A–B · 785 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 1TIQ · Crystal Structure of an Acetyltransferase (PaiA) in complex with CoA and DTT from… · the same entry in another collection · chain A against A, TM-score 1.00
- P21340 · AlphaFold monomer V2.0 prediction for SPERMIDINE/SPERMINE N(1)-acetyltransferase (P21340) · a predicted model of the same protein · chain A against A, TM-score 0.95
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 P21340
- Elsewhere: RCSB PDB 1TIQ · PDBe 1TIQ · UniProt P21340
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