MolNFT v1 · #128472 · protein
Crystal structure of human chitotriosidase-1 (hchit) catalytic domain in complex with compound 7A
5NR8: “Crystal structure of human chitotriosidase-1 (hchit) catalytic domain in complex with compound 7A”. X-ray diffraction, 1 ligand (95N), 3 pockets (best druggability 0.68). MolNFT v1 #128472 on GenesisL1: 3D structure, binding sites…
- PDB
- 5NR8
- Type
- protein
- Length
- 377 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
- 95N
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitotriosidase-1 (EC 3.2.1.14) | protein | 377 | 35% helix, 23% strand | Q13231 |
Ligands and binding sites
- 95N · 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine · ligand · chains A
- GOL · Glycerol · additive · 6 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 283 | 0.68 | 0.83 | 39 | 95N, GOL |
| 2 | 67 | 0.31 | 0.74 | 13 | GOL |
| 3 | 66 | 0.30 | 0.74 | 17 | empty |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 5NR8 · 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 0.98
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 5NR8 · PDBe 5NR8 · UniProt Q13231
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