MolNFT v1 · #153621 · protein
Crystal structure of human chitotriosidase-1 (hchit) catalytic domain in complex with compound 2-8-S2
6JK6: “Crystal structure of human chitotriosidase-1 (hchit) catalytic domain in complex with compound 2-8-S2”. X-ray diffraction, 1 ligand (BV0), 1 pocket (best druggability 0.65). MolNFT v1 #153621 on GenesisL1: 3D structure, binding…
- PDB
- 6JK6
- Type
- protein
- Length
- 364 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitotriosidase-1
- EC
- 3.2.1.14
- UniProt
- Q13231
- Ligands
- BV0
- Pockets
- 1 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitotriosidase-1 (EC 3.2.1.14) | protein | 364 | 36% helix, 24% strand | Q13231 |
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 · 2 copies · 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 | 424 | 0.65 | 0.78 | 44 | BV0 |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6JK6 · Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q13231 · AlphaFold monomer V2.0 prediction for chitotriosidase-1 (Q13231) · a predicted model of the same protein · 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 Q13231
- Elsewhere: RCSB PDB 6JK6 · PDBe 6JK6 · UniProt Q13231
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