MolNFT v1 · #153698 · protein
Crystal structure of ostrinia furnacalis chitinase H complexed with compound 2-8-S2
6JMN: “Crystal structure of ostrinia furnacalis chitinase H complexed with compound 2-8-S2”. X-ray diffraction, 2 ligands (BV0, NAG), 2 pockets (best druggability 0.71). MolNFT v1 #153698 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6JMN
- Type
- protein
- Length
- 536 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase
- UniProt
- Q4AE59
- Ligands
- BV0, NAG
- Pockets
- 2 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitinase | protein | 536 | 29% helix, 26% strand | Q4AE59 |
Ligands and binding sites
- BV0 · 6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11, 13-hexaene-5-carboxamide · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · 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 | 579 | 0.71 | 0.79 | 60 | BV0 |
| 2 | 120 | 0.40 | 0.75 | 25 | empty |
Modifications
Observed in the structure: 2 disulfide, 2 glycan (disulfide, N-glycosylation).
Compared structures
- 6JMN · Crystal structure of Ostrinia furnacalis Chitinase h complexed with compound 2-8-s2 · 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 Q4AE59
- Elsewhere: RCSB PDB 6JMN · PDBe 6JMN · UniProt Q4AE59
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