MolNFT v1 · #46636 · protein
Crystal structure of thioesterase superfamily (YP_508616.1) from jannaschia sp. CCS1 at 2.00 a resolution
2OAF: “Crystal structure of thioesterase superfamily (YP_508616.1) from jannaschia sp. CCS1 at 2.00 a resolution”. X-ray diffraction, 2 ligands (PO4, CL), 2 pockets (best druggability 0.66). MolNFT v1 #46636 on GenesisL1: 3D structure…
- PDB
- 2OAF
- Type
- protein
- Length
- 287 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase superfamily
- UniProt
- Q28UM1
- Ligands
- PO4, CL
- Pockets
- 2 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioesterase superfamily | protein | 143 | 29% helix, 38% strand | Q28UM1 |
| B | Thioesterase superfamily | protein | 144 | 29% helix, 38% strand | Q28UM1 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
- CL · Chloride ion · ion · chains A
- PGE · Triethylene glycol · additive · 3 copies · chains A, B
- CIT · Citric acid · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 232 | 0.66 | 0.83 | 32 | PO4, PGE |
| 2 | 230 | 0.63 | 0.82 | 34 | PGE |
Interfaces
1 interface between chains.
- A–B · 1037 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 2OAF · Crystal structure of thioesterase superfamily (YP_508616.1) from Jannaschia sp. CCS1 at… · 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 Q28UM1
- Elsewhere: RCSB PDB 2OAF · PDBe 2OAF · UniProt Q28UM1
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