MolNFT v1 · #96670 · protein
Crystal structure of a new sgc activator (analogue of bay 58-2667) bound to nostoc H-nox domain
4JQH · ALR2278 protein: “Crystal structure of a new sgc activator (analogue of bay 58-2667) bound to nostoc H-nox domain”. X-ray diffraction, 1 ligand (1MF), 2 pockets (best druggability 0.83). MolNFT v1 #96670 on GenesisL1: 3D structure…
- PDB
- 4JQH
- Type
- protein
- Length
- 364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALR2278 protein
- EC
- 4.6.1.2
- UniProt
- Q8YUQ7
- Ligands
- 1MF
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ALR2278 protein (EC 4.6.1.2) | protein | 182 | 54% helix, 17% strand | Q8YUQ7 |
Ligands and binding sites
- 1MF · 4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid · ligand · 2 copies · chains A, B
- MLA · Malonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 704 | 0.83 | 0.87 | 88 | 1MF |
| 2 | 544 | 0.81 | 0.87 | 69 | 1MF |
Interfaces
1 interface between chains.
- A–B · 731 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4JQH · Crystal structure of a new sGC activator (analogue of BAY 58-2667) bound to nostoc H-NOX… · 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 Q8YUQ7
- Elsewhere: RCSB PDB 4JQH · PDBe 4JQH · UniProt Q8YUQ7
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