Research workbench
Crystal structure of bay 60-2770 bound C139A H-nox domain with S- nitrosylated conserved C122
Analyse Crystal structure of bay 60-2770 bound C139A H-nox domain with S- nitrosylated… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IAH
- 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
- 1DX
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ALR2278 protein (EC 4.6.1.2) | protein | 182 | 55% helix, 15% strand | Q8YUQ7 |
Ligands and binding sites
- 1DX · 4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid · ligand · 2 copies · chains A, B
- MLI · Malonate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 384 | 0.84 | 0.92 | 37 | 1DX |
| 2 | 527 | 0.83 | 0.89 | 61 | 1DX |
| 3 | 278 | 0.65 | 0.82 | 43 | empty |
| 4 | 63 | 0.57 | 0.88 | 20 | MLI |
Interfaces
1 interface between chains.
- A–B · 743 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4IAH · Crystal Structure of BAY 60-2770 bound C139A H-NOX domain with S-nitrosylated conserved… · 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 4IAH · PDBe 4IAH · UniProt Q8YUQ7
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