MolNFT v1 · #59600 · protein
Crystal structure of the quinolinate phosphoribosyl transferase (BNA6) from sachharomyces cerevisiae complexed with the inhibitor phthalate
3C2R · Nicotinate-nucleotide pyrophosphorylase: “Crystal structure of the quinolinate phosphoribosyl transferase (BNA6) from sachharomyces cerevisiae…”. X-ray diffraction, 1 ligand (PHT), 9 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 3C2R
- Type
- protein
- Length
- 534 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nicotinate-nucleotide pyrophosphorylase
- EC
- 2.4.2.19
- UniProt
- P43619
- Ligands
- PHT
- Pockets
- 9 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nicotinate-nucleotide pyrophosphorylase (EC 2.4.2.19) | protein | 267 | 41% helix, 19% strand | P43619 |
Ligands and binding sites
- PHT · Phthalic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 99 | 0.77 | 0.97 | 27 | empty |
| 2 | 430 | 0.72 | 0.82 | 53 | PHT |
| 3 | 365 | 0.69 | 0.82 | 50 | PHT |
| 4 | 148 | 0.54 | 0.80 | 18 | empty |
| 5 | 116 | 0.49 | 0.80 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2574 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 3C2R · Crystal structure of the quinolinate phosphoribosyl transferase (BNA6) from Sachharomyces… · the same entry in another collection · chain A against A, TM-score 1.00
- P43619 · AlphaFold monomer V2.0 prediction for nicotinate-nucleotide pyrophosphorylase… · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P43619
- Elsewhere: RCSB PDB 3C2R · PDBe 3C2R · UniProt P43619
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