MolNFT v1 · #77128 · protein
Crystal structure of ADP-air complex of purk: N5-carboxyaminoimidazole ribonucleotide synthetase
3R5H · Phosphoribosylaminoimidazole carboxylase, ATPase subunit: “Crystal structure of ADP-air complex of purk: N5-carboxyaminoimidazole ribonucleotide synthetase”. X-ray diffraction, 3 ligands (ADP, AIR, MG), 6 pockets (best druggability…
- PDB
- 3R5H
- Type
- protein
- Length
- 760 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoribosylaminoimidazole carboxylase, ATPase subunit
- EC
- 4.1.1.21
- UniProt
- C3PBM5
- Ligands
- ADP, AIR, MG
- Pockets
- 6 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoribosylaminoimidazole carboxylase, ATPase subunit (EC 4.1.1.21) | protein | 383 | 36% helix, 26% strand | C3PBM5 |
| B | Phosphoribosylaminoimidazole carboxylase, ATPase subunit (EC 4.1.1.21) | protein | 377 | 34% helix, 27% strand | C3PBM5 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- AIR · 5-aminoimidazole ribonucleotide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
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 | 411 | 0.87 | 0.95 | 39 | empty |
| 2 | 938 | 0.76 | 0.79 | 75 | ADP, AIR, MG |
| 3 | 1032 | 0.74 | 0.77 | 71 | ADP, AIR, MG |
| 4 | 106 | 0.43 | 0.78 | 20 | empty |
| 5 | 90 | 0.39 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1661 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 3R5H · Crystal Structure of ADP-AIR complex of purK: N5-carboxyaminoimidazole ribonucleotide… · 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 C3PBM5
- Elsewhere: RCSB PDB 3R5H · PDBe 3R5H · UniProt C3PBM5
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