MolNFT v1 · #153607 · protein
Crystal structure of human chitotriosidase-1 (HCHIT1) catalytic domain in complex with compound 2-8-14
6JJR: “Crystal structure of human chitotriosidase-1 (HCHIT1) catalytic domain in complex with compound 2-8-14”. X-ray diffraction, 1 ligand (BU0), 1 pocket (best druggability 0.66). MolNFT v1 #153607 on GenesisL1: 3D structure, binding…
- PDB
- 6JJR
- Type
- protein
- Length
- 370 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
- BU0
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitotriosidase-1 (EC 3.2.1.14) | protein | 370 | 36% helix, 23% strand | Q13231 |
Ligands and binding sites
- BU0 · 6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$L^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6, 10,12-hexaene-5-carboxamide · ligand · 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 | 375 | 0.66 | 0.80 | 42 | BU0 |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6JJR · Crystal structure of human chitotriosidase-1 (hChit1) 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 6JJR · PDBe 6JJR · UniProt Q13231
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