MolNFT v1 · #28141 · protein
The crystal structure of nitrate reductase a, narghi, in complex with the Q-site inhibitor pentachlorophenol
1Y4Z · Respiratory nitrate reductase 1 alpha chain: “The crystal structure of nitrate reductase a, narghi, in complex with the Q-site inhibitor pentachlorophenol”. X-ray diffraction, 7 ligands (SF4, MD1, F3S), 20 pockets (best druggability…
- PDB
- 1Y4Z
- Type
- protein
- Length
- 1,970 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Respiratory nitrate reductase 1 alpha chain; Respiratory nitrate reductase 1 beta chain…
- EC
- 1.7.99.4
- UniProt
- P09152, P11349, P11350
- Ligands
- SF4, MD1, F3S, HEM, AGA, PCI, 6MO
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Respiratory nitrate reductase 1 alpha chain (EC 1.7.99.4) | protein | 1244 | 32% helix, 19% strand | P09152 |
| B | Respiratory nitrate reductase 1 beta chain (EC 1.7.99.4) | protein | 509 | 33% helix, 14% strand | P11349 |
| C | Respiratory nitrate reductase 1 gamma chain (EC 1.7.99.4) | protein | 217 | 77% helix, 2% strand | P11350 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 3 copies · chains A, B
- MD1 · Phosphoric acid 4-(2-amino-4-oxo-3,4,5,6,-tetrahydro-pteridin-6-yl)-2-hydroxy-3,4-dimercapto-but-3-en-yl ester guanylate ester · ligand · 2 copies · chains A
- F3S · FE3-S4 cluster · ligand · 2 copies · chains B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains B, C
- AGA · (1S)-2-{[{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(pentanoyloxy)methyl]ethyl octanoate · ligand · chains A, B, C
- PCI · Pentachlorophenol · ligand · chains C
- 6MO · Molybdenum(vi) ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1134 | 0.86 | 0.87 | 81 | HEM, PCI |
| 2 | 253 | 0.84 | 0.97 | 57 | MD1, SF4 |
| 3 | 200 | 0.82 | 0.96 | 43 | MD1, 6MO |
| 4 | 1086 | 0.80 | 0.81 | 104 | AGA |
| 5 | 101 | 0.78 | 0.98 | 32 | empty |
Interfaces
3 interfaces between chains.
- A–B · 6086 Ų buried · 114 hydrogen bonds · protein-protein
- B–C · 2650 Ų buried · 42 hydrogen bonds · protein-protein
- A–C · 893 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (formylation).
Compared structures
- 1Y4Z · The crystal structure of Nitrate Reductase A, NarGHI, in complex with the Q-site… · the same entry in another collection · chain A against A, TM-score 1.00
- P09152 · AlphaFold monomer V2.0 prediction for respiratory nitrate reductase 1 alpha chain (P09152) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P11349 · AlphaFold monomer V2.0 prediction for respiratory nitrate reductase 1 beta chain (P11349) · a predicted model of the same protein · chain B against A, TM-score 1.00
- P11350 · AlphaFold monomer V2.0 prediction for respiratory nitrate reductase 1 gamma chain (P11350) · a predicted model of the same protein · chain C 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 P09152
- Every structure of UniProt P11349
- Every structure of UniProt P11350
- Elsewhere: RCSB PDB 1Y4Z · PDBe 1Y4Z · UniProt P09152 · UniProt P11349 · UniProt P11350
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