MolNFT v1 · #17809 · protein
Crystal structure of human atic in complex with folate- based inhibitor BW1540U88UD
1P4R · Bifunctional purine biosynthesis protein purh: “Crystal structure of human atic in complex with folate- based inhibitor BW1540U88UD”. X-ray diffraction, 4 ligands (AMZ, 354, XMP), 14 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 1P4R
- Type
- protein
- Length
- 1,177 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
- P31939
- Ligands
- AMZ, 354, XMP, K
- Pockets
- 14 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 19% 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 | 589 | 44% helix, 19% strand | P31939 |
| B | Bifunctional purine biosynthesis protein purh (EC 2.1.2.3, 3.5.4.10) | protein | 588 | 44% helix, 18% strand | P31939 |
Ligands and binding sites
- AMZ · Aminoimidazole 4-carboxamide ribonucleotide · ligand · 2 copies · chains A, B
- 354 · N-[(S)-(4-{[(2-amino-4-hydroxyquinazolin-6-yl)(dihydroxy)-lambda~4~-sulfanyl]amino}phenyl)(hydroxy)methyl]-L-glutamic acid · ligand · 2 copies · chains A, B
- XMP · Xanthosine-5'-monophosphate · ligand · 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
14 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1016 | 0.77 | 0.79 | 80 | empty |
| 2 | 99 | 0.77 | 0.98 | 24 | empty |
| 3 | 97 | 0.76 | 0.97 | 23 | empty |
| 4 | 1177 | 0.75 | 0.78 | 118 | empty |
| 5 | 405 | 0.70 | 0.82 | 49 | AMZ, 354 |
Interfaces
1 interface between chains.
- A–B · 6388 Ų buried · 98 hydrogen bonds · protein-protein
Compared structures
- 1P4R · Crystal Structure of Human ATIC in complex with folate-based inhibitor BW1540U88UD · the same entry in another collection · chain B against B, TM-score 1.00
- P31939 · 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 P31939
- Elsewhere: RCSB PDB 1P4R · PDBe 1P4R · UniProt P31939
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