MolNFT v1 · #98032 · protein
The crystal structure of human quinolinic acid phosphoribosyltransferase in complex with its inhibitor phthalic acid
4KWW · Nicotinate-nucleotide pyrophosphorylase [carboxylating]: “The crystal structure of human quinolinic acid phosphoribosyltransferase in complex with its inhibitor…”. X-ray diffraction, 1 ligand (PHT), 20 pockets (best druggability…
- PDB
- 4KWW
- Type
- protein
- Length
- 1,708 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nicotinate-nucleotide pyrophosphorylase [carboxylating]
- EC
- 2.4.2.19
- UniProt
- Q15274
- Ligands
- PHT
- Pockets
- 20 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, F | Nicotinate-nucleotide pyrophosphorylase [carboxylating] (EC 2.4.2.19) | protein | 285 | 45% helix, 19% strand | Q15274 |
| D, E | Nicotinate-nucleotide pyrophosphorylase [carboxylating] (EC 2.4.2.19) | protein | 284 | 45% helix, 19% strand | Q15274 |
Ligands and binding sites
- PHT · Phthalic acid · ligand · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 839 | 0.81 | 0.84 | 95 | empty |
| 2 | 125 | 0.78 | 0.97 | 44 | empty |
| 3 | 114 | 0.77 | 0.96 | 27 | empty |
| 4 | 97 | 0.74 | 0.96 | 24 | empty |
| 5 | 80 | 0.73 | 0.97 | 33 | empty |
Interfaces
15 interfaces between chains.
- E–F · 2534 Ų buried · 41 hydrogen bonds · protein-protein
- A–B · 2533 Ų buried · 42 hydrogen bonds · protein-protein
- C–D · 2518 Ų buried · 41 hydrogen bonds · protein-protein
- D–E · 659 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 659 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4KWW · The crystal structure of human quinolinic acid phosphoribosyltransferase in complex with… · the same entry in another collection · chain F against F, TM-score 1.00
- Q15274 · AlphaFold monomer V2.0 prediction for nicotinate-nucleotide pyrophosphorylase… · 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 Q15274
- Elsewhere: RCSB PDB 4KWW · PDBe 4KWW · UniProt Q15274
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