MolNFT v1 · #9081 · protein
Crystal structure of human chitinase in complex with glucoallosamidin B
1HKI · Chitotriosidase: “Crystal structure of human chitinase in complex with glucoallosamidin B”. X-ray diffraction, 3 ligands (NA1, ALI, NAG), 1 pocket (best druggability 0.66). MolNFT v1 #9081 on GenesisL1: 3D structure, binding sites…
- PDB
- 1HKI
- Type
- protein
- Length
- 365 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitotriosidase
- EC
- 3.2.1.14
- UniProt
- Q13231
- Ligands
- NA1, ALI, NAG
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitotriosidase (EC 3.2.1.14) | protein | 365 | 35% helix, 22% strand | Q13231 |
Ligands and binding sites
- NA1 · 2-acetamido-2-deoxy-6-O-methyl-alpha-D-allopyranose · ligand · chains A
- ALI · Methyl N-acetyl allosamine · 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 | 456 | 0.66 | 0.78 | 50 | NAG, NA1, ALI |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 1HKI · Crystal structure of human chitinase in complex with glucoallosamidin B · 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 0.99
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 1HKI · PDBe 1HKI · UniProt Q13231
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