MolNFT v1 · #64847 · protein
Crystal structure of iroe-like serine hydrolase (NP_718593.1) from shewanella oneidensis at 2.12 a resolution
3GFF: “Crystal structure of iroe-like serine hydrolase (NP_718593.1) from shewanella oneidensis at 2.12 a resolution”. X-ray diffraction, 1 ligand (CL), 5 pockets (best druggability 0.68). MolNFT v1 #64847 on GenesisL1: 3D structure…
- PDB
- 3GFF
- Type
- protein
- Length
- 632 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Iroe-like serine hydrolase
- UniProt
- Q8ECU8
- Ligands
- CL
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Iroe-like serine hydrolase | protein | 316 | 45% helix, 20% strand | Q8ECU8 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 721 | 0.68 | 0.76 | 72 | IMD |
| 2 | 517 | 0.66 | 0.78 | 60 | IMD |
| 3 | 129 | 0.65 | 0.88 | 25 | empty |
| 4 | 135 | 0.63 | 0.86 | 34 | empty |
| 5 | 268 | 0.52 | 0.75 | 37 | empty |
Interfaces
1 interface between chains.
- A–B · 968 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified (engineered).
Compared structures
- 3GFF · Crystal structure of IroE-like serine hydrolase (NP_718593.1) from SHEWANELLA ONEIDENSIS… · 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 Q8ECU8
- Elsewhere: RCSB PDB 3GFF · PDBe 3GFF · UniProt Q8ECU8
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