MolNFT v1 · #22865 · protein
Crystal structure of an acetyltransferase (paia) in complex with CoA and dtt from bacillus subtilis, northeast structural genomics target SR64.
1TIQ · Protease synthase and sporulation negative regulatory…: “Crystal structure of an acetyltransferase (paia) in complex with CoA and dtt from bacillus subtilis…”. X-ray diffraction, 2 ligands (COA, SO4), 3 pockets (best druggability…
- 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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