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Crystal structure of nematode family I CHITINASE,CECHT1, in complex with dihydropyrrolopyrazol-6-one derivate 2
Analyse Crystal structure of nematode family I CHITINASE,CECHT1, in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6LE7
- Type
- protein
- Length
- 381 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable endochitinase
- EC
- 3.2.1.14
- UniProt
- Q11174
- Ligands
- EA9
- Pockets
- 3 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable endochitinase (EC 3.2.1.14) | protein | 381 | 36% helix, 22% strand | Q11174 |
Ligands and binding sites
- EA9 · (4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one · ligand · chains A
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 | 325 | 0.64 | 0.79 | 36 | EA9 |
| 2 | 55 | 0.33 | 0.77 | 15 | empty |
| 3 | 55 | 0.27 | 0.73 | 16 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6LE7 · Crystal structure of nematode family I chitinase,CeCht1, in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q11174 · AlphaFold monomer V2.0 prediction for probable endochitinase (Q11174) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q11174
- Elsewhere: RCSB PDB 6LE7 · PDBe 6LE7 · UniProt Q11174
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