MolNFT v1 · #5066 · protein
Chitinase B from serratia marcescens wildtype in complex with inhibitor allosamidin
1E6R: “Chitinase B from serratia marcescens wildtype in complex with inhibitor allosamidin”. X-ray diffraction, 3 ligands (AMI, NAA, SO4), 5 pockets (best druggability 0.80). MolNFT v1 #5066 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1E6R
- Type
- protein
- Length
- 993 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase B
- UniProt
- Q54276
- Ligands
- AMI, NAA, SO4
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitinase B | protein | 496 | 31% helix, 21% strand | Q54276 |
| B | Chitinase B | protein | 497 | 32% helix, 21% strand | Q54276 |
Ligands and binding sites
- AMI · Allosamizoline · ligand · 2 copies · chains A, B
- NAA · 2-acetamido-2-deoxy-beta-D-allopyranose · sugar · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1083 | 0.80 | 0.81 | 86 | NAA, AMI, SO4 |
| 2 | 1132 | 0.78 | 0.80 | 87 | NAA, AMI |
| 3 | 226 | 0.52 | 0.76 | 38 | empty |
| 4 | 95 | 0.41 | 0.77 | 22 | empty |
| 5 | 50 | 0.25 | 0.73 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1378 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1E6R · Chitinase B from Serratia marcescens wildtype in complex with inhibitor allosamidin · 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 Q54276
- Elsewhere: RCSB PDB 1E6R · PDBe 1E6R · UniProt Q54276
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.