MolNFT v1 · #86160 · protein
Crystal structure of bacillus anthracis pure
4AY3 · N5-carboxyaminoimidazole ribonucleotide mutase: “Crystal structure of bacillus anthracis pure”. X-ray diffraction, 6 pockets (best druggability 0.63). MolNFT v1 #86160 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4AY3
- Type
- protein
- Length
- 634 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- N5-carboxyaminoimidazole ribonucleotide mutase
- EC
- 4.1.1.21, 5.4.99.18
- UniProt
- Q81ZH8
- Pockets
- 6 · best druggability 0.63
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | N5-carboxyaminoimidazole ribonucleotide mutase (EC 4.1.1.21, 5.4.99.18) | protein | 160 | 48% helix, 14% strand | Q81ZH8 |
| C | N5-carboxyaminoimidazole ribonucleotide mutase (EC 4.1.1.21, 5.4.99.18) | protein | 158 | 49% helix, 15% strand | Q81ZH8 |
| D | N5-carboxyaminoimidazole ribonucleotide mutase (EC 4.1.1.21, 5.4.99.18) | protein | 156 | 51% helix, 15% strand | Q81ZH8 |
Ligands and binding sites
- ACT · Acetate ion · additive · 5 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 347 | 0.63 | 0.79 | 42 | ACT |
| 2 | 319 | 0.61 | 0.79 | 38 | ACT |
| 3 | 143 | 0.51 | 0.79 | 30 | empty |
| 4 | 147 | 0.49 | 0.79 | 26 | ACT |
| 5 | 126 | 0.48 | 0.80 | 29 | ACT |
Interfaces
5 interfaces between chains.
- A–B · 1848 Ų buried · 34 hydrogen bonds · protein-protein
- B–D · 1002 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 1000 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 619 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 610 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4AY3 · Crystal structure of Bacillus anthracis PurE · 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 Q81ZH8
- Elsewhere: RCSB PDB 4AY3 · PDBe 4AY3 · UniProt Q81ZH8
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