MolNFT v1 · #104252 · protein
Tvnir in complex with sulfite, low dose data set
4Q4U · Eight-heme nitrite reductase: “Tvnir in complex with sulfite, low dose data set”. X-ray diffraction, 3 ligands (HEC, CA, SO3), 8 pockets (best druggability 0.88). MolNFT v1 #104252 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4Q4U
- Type
- protein
- Length
- 1,038 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Eight-heme nitrite reductase
- UniProt
- Q5F2I3
- Ligands
- HEC, CA, SO3
- Pockets
- 8 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Eight-heme nitrite reductase | protein | 519 | 44% helix, 10% strand | Q5F2I3 |
Ligands and binding sites
- HEC · Heme C · ligand · 16 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- SO3 · Sulfite ion · ion · 5 copies · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1025 | 0.88 | 0.89 | 113 | HEC, SO3 |
| 2 | 363 | 0.82 | 0.91 | 46 | HEC |
| 3 | 272 | 0.81 | 0.92 | 39 | HEC, SO3 |
| 4 | 237 | 0.80 | 0.93 | 52 | HEC |
| 5 | 237 | 0.80 | 0.93 | 44 | HEC |
Interfaces
1 interface between chains.
- A–B · 1270 Ų buried · 19 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 cofactor (heme c attachment).
Compared structures
- 4Q4U · TvNiR in complex with sulfite, low dose data set · 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 Q5F2I3
- Elsewhere: RCSB PDB 4Q4U · PDBe 4Q4U · UniProt Q5F2I3
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