MolNFT v1 · #153322 · protein
Crystal structure of ostrinia furnacalis group II chitinase catalytic domain 1 in complex with a dipyrido-pyrimidine derivative
6JAY: “Crystal structure of ostrinia furnacalis group II chitinase catalytic domain 1 in complex with a…”. X-ray diffraction, 2 ligands (JUK, NAG), 2 pockets (best druggability 0.67). MolNFT v1 #153322 on GenesisL1: 3D structure, binding…
- PDB
- 6JAY
- Type
- protein
- Length
- 377 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Group II chitinase
- EC
- 3.2.1.14
- UniProt
- A0A221ZS22
- Ligands
- JUK, NAG
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Group II chitinase (EC 3.2.1.14) | protein | 377 | 37% helix, 21% strand | A0A221ZS22 |
Ligands and binding sites
- JUK · 2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 415 | 0.67 | 0.79 | 46 | JUK |
| 2 | 50 | 0.28 | 0.75 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 6JAY · Crystal structure of Ostrinia furnacalis Group II chitinase catalytic domain 1 in complex… · 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 A0A221ZS22
- Elsewhere: RCSB PDB 6JAY · PDBe 6JAY · UniProt A0A221ZS22
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