MolNFT v1 · #86371 · protein
Crystal structure of bacillus anthracis pure
4B4K · N5-carboxyaminoimidazole ribonucleotide mutase: “Crystal structure of bacillus anthracis pure”. X-ray diffraction, 20 pockets (best druggability 0.85). MolNFT v1 #86371 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4B4K
- Type
- protein
- Length
- 1,882 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N5-carboxyaminoimidazole ribonucleotide mutase
- EC
- 5.4.99.18, 4.1.1.21
- UniProt
- Q81ZH8
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D, F, I, K, L | N5-carboxyaminoimidazole ribonucleotide mutase (EC 5.4.99.18, 4.1.1.21) | protein | 156 | 48% helix, 15% strand | Q81ZH8 |
| C, E, G | N5-carboxyaminoimidazole ribonucleotide mutase (EC 5.4.99.18, 4.1.1.21) | protein | 160 | 48% helix, 16% strand | Q81ZH8 |
| H, J | N5-carboxyaminoimidazole ribonucleotide mutase (EC 5.4.99.18, 4.1.1.21) | protein | 155 | 48% helix, 15% strand | Q81ZH8 |
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 568 | 0.85 | 0.90 | 40 | empty |
| 2 | 1003 | 0.77 | 0.79 | 95 | empty |
| 3 | 674 | 0.71 | 0.78 | 72 | empty |
| 4 | 766 | 0.70 | 0.77 | 67 | empty |
| 5 | 584 | 0.67 | 0.77 | 69 | empty |
Interfaces
25 interfaces between chains.
- H–L · 1907 Ų buried · 38 hydrogen bonds · protein-protein
- E–F · 1900 Ų buried · 40 hydrogen bonds · protein-protein
- G–K · 1893 Ų buried · 40 hydrogen bonds · protein-protein
- A–B · 1891 Ų buried · 43 hydrogen bonds · protein-protein
- I–J · 1878 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 4B4K · Crystal structure of Bacillus anthracis PurE · the same entry in another collection · chain D against D, 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 Q81ZH8
- Elsewhere: RCSB PDB 4B4K · PDBe 4B4K · UniProt Q81ZH8
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