MolNFT v1 · #103226 · protein
Tgl - a bacterial spore coat transglutaminase - cystamine complex
4PA5 · Protein-glutamine gamma-glutamyltransferase: “Tgl - a bacterial spore coat transglutaminase - cystamine complex”. X-ray diffraction, 3 ligands (DHL, ZN, SO4), 3 pockets (best druggability 0.72). MolNFT v1 #103226 on GenesisL1: 3D…
- PDB
- 4PA5
- Type
- protein
- Length
- 484 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein-glutamine gamma-glutamyltransferase
- EC
- 2.3.2.13
- UniProt
- P40746
- Ligands
- DHL, ZN, SO4
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Protein-glutamine gamma-glutamyltransferase (EC 2.3.2.13) | protein | 242 | 40% helix, 24% strand | P40746 |
Ligands and binding sites
- DHL · 2-amino-ethanethiol · ligand · chains A
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A, B
- GOL · Glycerol · additive · chains A
- PG4 · Tetraethylene glycol · additive · chains A, B
- FLC · Citrate anion · additive · chains A, B
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 | 615 | 0.72 | 0.80 | 56 | PG4 |
| 2 | 627 | 0.71 | 0.78 | 54 | PGE, EDO, DHL |
| 3 | 619 | 0.65 | 0.76 | 53 | FLC |
Interfaces
1 interface between chains.
- A–B · 1472 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 4PA5 · Tgl - a bacterial spore coat transglutaminase - cystamine complex · the same entry in another collection · chain A against A, TM-score 1.00
- P40746 · AlphaFold monomer V2.0 prediction for protein-glutamine gamma- glutamyltransferase… · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P40746
- Elsewhere: RCSB PDB 4PA5 · PDBe 4PA5 · UniProt P40746
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