Research workbench
The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme
Analyse The molecular basis for the functional evolution of an organophosphate… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6C2C
- Type
- protein
- Length
- 598 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrocoumarin hydrolase, ANCDHCH1
- Ligands
- ZN, MG
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrocoumarin hydrolase, ANCDHCH1 | protein | 299 | 28% helix, 29% strand | — |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1105 | 0.86 | 0.86 | 109 | empty |
| 2 | 52 | 0.59 | 0.91 | 16 | PEG |
| 3 | 50 | 0.37 | 0.80 | 16 | empty |
| 4 | 52 | 0.35 | 0.79 | 16 | empty |
| 5 | 63 | 0.32 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2361 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6C2C · The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme · 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 6C2C · PDBe 6C2C
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