MolNFT v1 · #74843 · protein
Crystal structure of a putative carbon-nitrogen family hydrolase from staphylococcus aureus
3P8K · Hydrolase, carbon-nitrogen family: “Crystal structure of a putative carbon-nitrogen family hydrolase from staphylococcus aureus”. X-ray diffraction, 1 ligand (CL), 4 pockets (best druggability 0.61). MolNFT v1 #74843 on GenesisL1…
- PDB
- 3P8K
- Type
- protein
- Length
- 536 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydrolase, carbon-nitrogen family
- UniProt
- Q5HEG7
- Ligands
- CL
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hydrolase, carbon-nitrogen family | protein | 268 | 31% helix, 30% strand | Q5HEG7 |
Ligands and binding sites
- CL · Chloride ion · ion · 4 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 193 | 0.61 | 0.82 | 28 | empty |
| 2 | 148 | 0.59 | 0.83 | 21 | PEG, CL |
| 3 | 125 | 0.52 | 0.81 | 15 | empty |
| 4 | 80 | 0.36 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2077 Ų buried · 28 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3P8K · Crystal Structure of a putative carbon-nitrogen family hydrolase from Staphylococcus… · 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 Q5HEG7
- Elsewhere: RCSB PDB 3P8K · PDBe 3P8K · UniProt Q5HEG7
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