MolNFT v1 · #10737 · protein
Crystal structure of neopullulanase E357Q complex with isopanose
1J0K: “Crystal structure of neopullulanase E357Q complex with isopanose”. X-ray diffraction, 1 ligand (GLC), 13 pockets (best druggability 0.85). MolNFT v1 #10737 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1J0K
- Type
- protein
- Length
- 1,176 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neopullulanase
- EC
- 3.2.1.135
- UniProt
- P38940
- Ligands
- GLC
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Neopullulanase (EC 3.2.1.135) | protein | 588 | 28% helix, 27% strand | P38940 |
Ligands and binding sites
- GLC · alpha-D-glucopyranose · sugar · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 773 | 0.85 | 0.88 | 94 | empty |
| 2 | 990 | 0.82 | 0.83 | 103 | GLC |
| 3 | 322 | 0.78 | 0.89 | 39 | empty |
| 4 | 614 | 0.71 | 0.79 | 53 | GLC |
| 5 | 66 | 0.69 | 0.95 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2828 Ų buried · 47 hydrogen bonds · protein-protein
Compared structures
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 P38940
- Elsewhere: RCSB PDB 1J0K · PDBe 1J0K · UniProt P38940
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