MolNFT v1 · #91231 · protein
Crystal structure of had family enzyme bt-2542 (target efi-501088) from bacteroides thetaiotaomicron, wild-type protein, complex with magnesium and inorganic phosphate
4F71 · Putative haloacid dehalogenase-like hydrolase: “Crystal structure of had family enzyme bt-2542 (target efi-501088) from bacteroides thetaiotaomicron…”. X-ray diffraction, 3 ligands (MG, PO4, CL), 2 pockets (best druggability 0.75).…
- PDB
- 4F71
- 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, CL
- Pockets
- 2 · best druggability 0.75
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 | 198 | 48% helix, 15% strand | Q8A4Q5 |
| B | Putative haloacid dehalogenase-like hydrolase | protein | 199 | 48% helix, 14% strand | Q8A4Q5 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 920 | 0.75 | 0.78 | 73 | MG, PO4, GOL |
| 2 | 62 | 0.32 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 650 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4F71 · 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 4F71 · PDBe 4F71 · UniProt Q8A4Q5
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