Research workbench
Crystal structure of mycobacterium tuberculosis purh complexed with aicar and a novel nucleotide cfair, at 2.48 a resolution.
Analyse Crystal structure of mycobacterium tuberculosis purh complexed with aicar and a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4A1O
- Type
- protein
- Length
- 1,033 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional purine biosynthesis protein purh
- EC
- 2.1.2.3, 3.5.4.10
- UniProt
- P67541
- Ligands
- AMZ, JLN, K, PO4
- Pockets
- 10 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional purine biosynthesis protein purh (EC 2.1.2.3, 3.5.4.10) | protein | 516 | 40% helix, 22% strand | P67541 |
| B | Bifunctional purine biosynthesis protein purh (EC 2.1.2.3, 3.5.4.10) | protein | 517 | 40% helix, 22% strand | P67541 |
Ligands and binding sites
- AMZ · Aminoimidazole 4-carboxamide ribonucleotide · ligand · 2 copies · chains A, B
- JLN · 5-(formylamino)-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid · ligand · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 925 | 0.85 | 0.87 | 94 | empty |
| 2 | 326 | 0.71 | 0.84 | 39 | AMZ, PO4 |
| 3 | 269 | 0.70 | 0.84 | 33 | empty |
| 4 | 409 | 0.68 | 0.80 | 48 | PO4, AMZ |
| 5 | 248 | 0.62 | 0.81 | 28 | PO4 |
Interfaces
1 interface between chains.
- A–B · 6180 Ų buried · 130 hydrogen bonds · protein-protein
Compared structures
- 4A1O · Crystal structure of Mycobacterium tuberculosis PurH complexed with AICAR and a novel… · 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 P67541
- Elsewhere: RCSB PDB 4A1O · PDBe 4A1O · UniProt P67541
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