MolNFT v1 · #32211 · protein
Crystal structure of conjugated bile acid hydrolase from clostridium perfringens in complex with reaction products taurine and deoxycholate
2BJG · Choloylglycine hydrolase: “Crystal structure of conjugated bile acid hydrolase from clostridium perfringens in complex with reaction…”. X-ray diffraction, 10 pockets (best druggability 0.78). MolNFT v1 #32211 on GenesisL1: 3D…
- PDB
- 2BJG
- Type
- protein
- Length
- 656 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choloylglycine hydrolase
- EC
- 3.5.1.24
- UniProt
- P54965
- Pockets
- 10 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Choloylglycine hydrolase (EC 3.5.1.24) | protein | 328 | 21% helix, 30% strand | P54965 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 110 | 0.78 | 0.98 | 34 | empty |
| 2 | 435 | 0.72 | 0.82 | 48 | EDO |
| 3 | 356 | 0.70 | 0.82 | 51 | EDO |
| 4 | 70 | 0.35 | 0.76 | 14 | empty |
| 5 | 61 | 0.34 | 0.77 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 3167 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 2BJG · Crystal Structure of Conjugated Bile Acid Hydrolase from Clostridium perfringens in… · the same entry in another collection · chain A against A, TM-score 1.00
- P54965 · AlphaFold monomer V2.0 prediction for conjugated bile acid hydrolase (P54965) · a predicted model of the same protein · chain B 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 P54965
- Elsewhere: RCSB PDB 2BJG · PDBe 2BJG · UniProt P54965
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