MolNFT v1 · #76651 · protein
The crystal structure of ail, the attachment invasion locus protein of yersinia pestis, in complex with the heparin analogue sucrose octasulfate
3QRC: “The crystal structure of ail, the attachment invasion locus protein of yersinia pestis, in complex with the…”. X-ray diffraction, 2 ligands (GU4, YYJ), 4 pockets (best druggability 0.59). MolNFT v1 #76651 on GenesisL1: 3D structure…
- PDB
- 3QRC
- Type
- protein
- Length
- 307 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Attachment invasion locus protein
- UniProt
- Q0WCZ9
- Ligands
- GU4, YYJ
- Pockets
- 4 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 0% helix, 78% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Attachment invasion locus protein | protein | 153 | 0% helix, 78% strand | Q0WCZ9 |
| B | Attachment invasion locus protein | protein | 154 | 0% helix, 78% strand | Q0WCZ9 |
Ligands and binding sites
- GU4 · 2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose · ligand · 2 copies · chains A, B
- YYJ · 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose · ligand · 2 copies · chains A, B
- C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 7 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 157 | 0.59 | 0.83 | 24 | C8E |
| 2 | 168 | 0.58 | 0.82 | 22 | C8E |
| 3 | 247 | 0.54 | 0.76 | 39 | C8E |
| 4 | 95 | 0.35 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 611 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3QRC · The crystal structure of Ail, the attachment invasion locus protein of Yersinia pestis… · 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 Q0WCZ9
- Elsewhere: RCSB PDB 3QRC · PDBe 3QRC · UniProt Q0WCZ9
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