MolNFT v1 · #107015 · protein
AFCHIA1 in complex with compound 1
4TX6 · Class III chitinase CHIA1: “AFCHIA1 in complex with compound 1”. X-ray diffraction, 2 ligands (38B, PO4), 4 pockets (best druggability 0.75). MolNFT v1 #107015 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4TX6
- Type
- protein
- Length
- 619 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Class III chitinase CHIA1
- UniProt
- B0Y2Y2
- Ligands
- 38B, PO4
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Class III chitinase CHIA1 | protein | 309 | 32% helix, 20% strand | B0Y2Y2 |
| B | Class III chitinase CHIA1 | protein | 310 | 33% helix, 20% strand | B0Y2Y2 |
Ligands and binding sites
- 38B · 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 14 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 743 | 0.75 | 0.80 | 64 | 38B |
| 2 | 151 | 0.51 | 0.79 | 24 | empty |
| 3 | 170 | 0.47 | 0.76 | 21 | empty |
| 4 | 61 | 0.37 | 0.78 | 16 | 38B |
Interfaces
1 interface between chains.
- A–B · 553 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide (disulfide).
Compared structures
- 4TX6 · AfChiA1 in complex with compound 1 · 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 B0Y2Y2
- Elsewhere: RCSB PDB 4TX6 · PDBe 4TX6 · UniProt B0Y2Y2
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