MolNFT v1 · #22843 · protein
Crystal structure of avian aicar transformylase in complex with a novel inhibitor identified by virtual ligand screening
1THZ · Bifunctional purine biosynthesis protein purh: “Crystal structure of avian aicar transformylase in complex with a novel inhibitor identified by virtual…”. X-ray diffraction, 2 ligands (326, K), 12 pockets (best druggability 0.82).…
- PDB
- 1THZ
- Type
- protein
- Length
- 1,180 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
- P31335
- Ligands
- 326, K
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional purine biosynthesis protein purh (EC 2.1.2.3, 3.5.4.10) | protein | 590 | 44% helix, 19% strand | P31335 |
Ligands and binding sites
- 326 · 2-{(E)-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl}-4-sulfobenzoic acid · ligand · 2 copies · chains A, B
- 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
12 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.82 | 0.97 | 33 | empty |
| 2 | 845 | 0.82 | 0.84 | 119 | 326 |
| 3 | 1048 | 0.78 | 0.80 | 88 | empty |
| 4 | 56 | 0.69 | 0.98 | 19 | empty |
| 5 | 413 | 0.64 | 0.78 | 49 | empty |
Interfaces
1 interface between chains.
- A–B · 6059 Ų buried · 103 hydrogen bonds · protein-protein
Compared structures
- 1THZ · Crystal Structure of Avian AICAR Transformylase in Complex with a Novel Inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P31335 · AlphaFold monomer V2.0 prediction for bifunctional purine biosynthesis protein atic… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P31335
- Elsewhere: RCSB PDB 1THZ · PDBe 1THZ · UniProt P31335
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