MolNFT v1 · #38543 · protein
Crystal structure of the bacillus cereus carboxylesterase
2H1I: “Crystal structure of the bacillus cereus carboxylesterase”. X-ray diffraction, 3 ligands (CA, ZN, CL), 3 pockets (best druggability 0.82). MolNFT v1 #38543 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2H1I
- Type
- protein
- Length
- 619 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxylesterase
- EC
- 3.1.1.1
- UniProt
- Q81AD5
- Ligands
- CA, ZN, CL
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carboxylesterase (EC 3.1.1.1) | protein | 212 | 34% helix, 23% strand | Q81AD5 |
| B | Carboxylesterase (EC 3.1.1.1) | protein | 204 | 33% helix, 24% strand | Q81AD5 |
| C | Carboxylesterase (EC 3.1.1.1) | protein | 203 | 34% helix, 24% strand | Q81AD5 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B, C
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 970 | 0.82 | 0.83 | 107 | CL |
| 2 | 58 | 0.46 | 0.85 | 14 | CL |
| 3 | 110 | 0.44 | 0.78 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–B · 593 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 427 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 325 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 21 modified (engineered).
Compared structures
- 2H1I · Crystal Structure of the Bacillus cereus Carboxylesterase · 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 Q81AD5
- Elsewhere: RCSB PDB 2H1I · PDBe 2H1I · UniProt Q81AD5
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