Research workbench
Crystal structure of had family enzyme bt-2542 (target efi-501088) from bacteroides thetaiotaomicron, ASP12ALA mutant, complex with magnesium and inorganic phosphate
Analyse Crystal structure of had family enzyme bt-2542 (target efi-501088) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4F72
- Type
- protein
- Length
- 397 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative haloacid dehalogenase-like hydrolase
- UniProt
- Q8A4Q5
- Ligands
- MG, PO4
- Pockets
- 1 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative haloacid dehalogenase-like hydrolase | protein | 195 | 49% helix, 14% strand | Q8A4Q5 |
| B | Putative haloacid dehalogenase-like hydrolase | protein | 202 | 47% helix, 13% strand | Q8A4Q5 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 976 | 0.79 | 0.81 | 74 | MG, PO4, GOL |
Interfaces
1 interface between chains.
- A–B · 618 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4F72 · Crystal structure of had family enzyme bt-2542 (target efi-501088) from Bacteroides… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q8A4Q5
- Elsewhere: RCSB PDB 4F72 · PDBe 4F72 · UniProt Q8A4Q5
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