MolNFT v1 · #111552 · protein
Crystal structure of bacillus anthracis immune inhibitor A2 peptidase zymogen
4YU6 · Immune inhibitor a, metalloprotease: “Crystal structure of bacillus anthracis immune inhibitor A2 peptidase zymogen”. X-ray diffraction, 5 ligands (CCN, CA, ZN), 14 pockets (best druggability 0.86). MolNFT v1 #111552 on GenesisL1…
- PDB
- 4YU6
- Type
- protein
- Length
- 1,462 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Immune inhibitor a, metalloprotease
- EC
- 3.4.24.-
- UniProt
- D8H130
- Ligands
- CCN, CA, ZN, NA, K
- Pockets
- 14 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 18% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Immune inhibitor a, metalloprotease (EC 3.4.24.-) | protein | 754 | 18% helix, 28% strand | D8H130 |
| B | Immune inhibitor a, metalloprotease (EC 3.4.24.-) | protein | 708 | 18% helix, 30% strand | D8H130 |
Ligands and binding sites
- CCN · Acetonitrile · ligand · 3 copies · chains A, B
- CA · Calcium ion · metal · 9 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A
- K · Potassium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1152 | 0.86 | 0.88 | 112 | empty |
| 2 | 522 | 0.83 | 0.89 | 47 | empty |
| 3 | 456 | 0.81 | 0.88 | 52 | empty |
| 4 | 80 | 0.73 | 0.97 | 35 | CCN |
| 5 | 207 | 0.60 | 0.81 | 36 | empty |
Interfaces
1 interface between chains.
- A–B · 112 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4YU6 · Crystal structure of Bacillus anthracis immune inhibitor A2 peptidase zymogen · 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 D8H130
- Elsewhere: RCSB PDB 4YU6 · PDBe 4YU6 · UniProt D8H130
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