MolNFT v1 · #153319 · protein
Crystal structure of ostrinia furnacalis group II chitinase catalytic domain 1 in complex with a piperidine-thienopyridine derivative
6JAV: “Crystal structure of ostrinia furnacalis group II chitinase catalytic domain 1 in complex with a…”. X-ray diffraction, 2 ligands (BC0, NAG), 1 pocket (best druggability 0.68). MolNFT v1 #153319 on GenesisL1: 3D structure, binding…
- PDB
- 6JAV
- 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
- BC0, NAG
- Pockets
- 1 · best druggability 0.68
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
- BC0 · 2-{[(4-chlorophenyl)methyl]sulfanyl}-7-methyl-N-(prop-2-en-1-yl)-7,8-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine · 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
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 445 | 0.68 | 0.79 | 46 | BC0 |
Modifications
Observed in the structure: 3 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 6JAV · 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 6JAV · PDBe 6JAV · UniProt A0A221ZS22
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