MolNFT v1 · #11335 · protein
The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon archaeoglobus fulgidus
1JJI: “The crystal structure of a hyper-thermophilic carboxylesterase from the archaeon archaeoglobus fulgidus”. X-ray diffraction, 12 pockets (best druggability 0.85). MolNFT v1 #11335 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1JJI
- Type
- protein
- Length
- 1,244 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxylesterase
- EC
- 3.1.1.1
- UniProt
- O28558
- Pockets
- 12 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Carboxylesterase (EC 3.1.1.1) | protein | 311 | 44% helix, 22% strand | O28558 |
Ligands and binding sites
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1104 | 0.85 | 0.86 | 119 | EPE |
| 2 | 569 | 0.80 | 0.85 | 74 | EPE |
| 3 | 464 | 0.80 | 0.87 | 53 | EPE |
| 4 | 532 | 0.75 | 0.83 | 62 | empty |
| 5 | 130 | 0.47 | 0.78 | 16 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1587 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 1530 Ų buried · 28 hydrogen bonds · protein-protein
- B–C · 527 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 440 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 97 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 covalent (additive adduct).
Compared structures
- 1JJI · The Crystal Structure of a Hyper-thermophilic Carboxylesterase from the Archaeon… · 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 O28558
- Elsewhere: RCSB PDB 1JJI · PDBe 1JJI · UniProt O28558
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