MolNFT v1 · #85954 · protein
Lepidopteran-specific toxin CRY1AC in complex with receptor specificity determinant galnac
4ARY · Pesticidal crystal protein CRY1AC: “Lepidopteran-specific toxin CRY1AC in complex with receptor specificity determinant galnac”. X-ray diffraction, 2 ligands (13D, NGA), 19 pockets (best druggability 0.70). MolNFT v1 #85954 on…
- PDB
- 4ARY
- Type
- protein
- Length
- 2,312 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pesticidal crystal protein CRY1AC
- UniProt
- P05068
- Ligands
- 13D, NGA
- Pockets
- 19 · best druggability 0.70
Structure
x-ray diffraction · 3 distinct chains · 36% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pesticidal crystal protein CRY1AC | protein | 578 | 36% helix, 28% strand | P05068 |
| B | Pesticidal crystal protein CRY1AC | protein | 580 | 36% helix, 28% strand | P05068 |
| C, D | Pesticidal crystal protein CRY1AC | protein | 577 | 36% helix, 28% strand | P05068 |
Ligands and binding sites
- 13D · 1,3-diaminopropane · ligand · 2 copies · chains A, B
- NGA · 2-acetamido-2-deoxy-beta-D-galactopyranose · sugar · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 267 | 0.70 | 0.85 | 39 | empty |
| 2 | 547 | 0.69 | 0.79 | 61 | empty |
| 3 | 379 | 0.69 | 0.82 | 42 | empty |
| 4 | 340 | 0.69 | 0.82 | 35 | empty |
| 5 | 326 | 0.68 | 0.83 | 38 | empty |
Interfaces
4 interfaces between chains.
- C–D · 620 Ų buried · 6 hydrogen bonds · protein-protein
- B–D · 540 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 433 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 230 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4ARY · Lepidopteran-specific toxin Cry1Ac in complex with receptor specificity determinant GalNAc · the same entry in another collection · chain D against D, TM-score 1.00
- P05068 · AlphaFold monomer V2.0 prediction for pesticidal crystal protein CRY1AC (P05068) · a predicted model of the same protein · chain C 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 P05068
- Elsewhere: RCSB PDB 4ARY · PDBe 4ARY · UniProt P05068
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