MolNFT v1 · #32210 · protein
Crystal structure of conjugated bile acid hydrolase from clostridium perfringens in complex with reaction products taurine and deoxycholate
2BJF · Choloylglycine hydrolase: “Crystal structure of conjugated bile acid hydrolase from clostridium perfringens in complex with reaction…”. X-ray diffraction, 2 ligands (DXC, TAU), 3 pockets (best druggability 0.68). MolNFT v1 #32210 on…
- PDB
- 2BJF
- Type
- protein
- Length
- 328 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Choloylglycine hydrolase
- EC
- 3.5.1.24
- UniProt
- P54965
- Ligands
- DXC, TAU
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Choloylglycine hydrolase (EC 3.5.1.24) | protein | 328 | 20% helix, 34% strand | P54965 |
Ligands and binding sites
- DXC · (3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid · ligand · chains A
- TAU · 2-aminoethanesulfonic acid · ligand · chains A
- GOL · Glycerol · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 313 | 0.68 | 0.82 | 40 | DXC, TAU |
| 2 | 79 | 0.40 | 0.78 | 20 | empty |
| 3 | 53 | 0.27 | 0.74 | 12 | empty |
Compared structures
- 2BJF · 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 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 P54965
- Elsewhere: RCSB PDB 2BJF · PDBe 2BJF · UniProt P54965
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