Research workbench
Crystal structure of de novo designed serine hydrolase OSH18, northeast structural genomics consortium (nesg) target OR396
Analyse Crystal structure of de novo designed serine hydrolase OSH18, northeast… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4N3P
- Type
- protein
- Length
- 850 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serine hydrolase OSH18
- Ligands
- NA, CL
- Pockets
- 9 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Serine hydrolase OSH18 | protein | 424 | 35% helix, 27% strand | — |
| B | Serine hydrolase OSH18 | protein | 426 | 33% helix, 28% strand | — |
Ligands and binding sites
- NA · Sodium ion · metal · 18 copies · chains A, B
- CL · Chloride ion · ion · chains B
- PEG · Di(hydroxyethyl)ether · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 807 | 0.71 | 0.77 | 86 | empty |
| 2 | 554 | 0.69 | 0.79 | 69 | NA, PEG |
| 3 | 548 | 0.64 | 0.76 | 38 | empty |
| 4 | 198 | 0.61 | 0.82 | 25 | NA |
| 5 | 184 | 0.45 | 0.74 | 27 | NA |
Interfaces
1 interface between chains.
- A–B · 794 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 29 modified (engineered).
Compared structures
- 4N3P · Crystal Structure of De Novo designed Serine Hydrolase OSH18, Northeast Structural… · 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
- Elsewhere: RCSB PDB 4N3P · PDBe 4N3P
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