MolNFT v1 · #100641 · protein
Crystal structure of de novo designed serine hydrolase OSH18, northeast structural genomics consortium (nesg) target OR396
4N3P: “Crystal structure of de novo designed serine hydrolase OSH18, northeast structural genomics consortium (nesg)…”. X-ray diffraction, 2 ligands (NA, CL), 9 pockets (best druggability 0.71). MolNFT v1 #100641 on GenesisL1: 3D…
- 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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