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Structure of human nnos R354A G357D mutant heme domain in complex with 3-(2-(6-amino-4-methylpyridin-2-YL)ETHYL)-5-( METHYL(2-(METHYLAMINO)ETHYL)AMINO)BENZONITRILE
Analyse Structure of human nnos R354A G357D mutant heme domain in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4UH6
- Type
- protein
- Length
- 821 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- UniProt
- P29475
- Ligands
- HEM, H4B, Q1T, ZN, CL
- Pockets
- 10 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain | protein | 413 | 41% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain | protein | 408 | 40% helix, 15% strand | P29475 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- Q1T · 3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 900 | 0.88 | 0.90 | 132 | HEM, H4B, Q1T |
| 2 | 63 | 0.62 | 0.91 | 13 | H4B |
| 3 | 140 | 0.46 | 0.77 | 28 | empty |
| 4 | 121 | 0.41 | 0.76 | 14 | empty |
| 5 | 92 | 0.39 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2815 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 4UH6 · Structure of human nNOS R354A G357D mutant heme domain in complex with… · 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 P29475
- Elsewhere: RCSB PDB 4UH6 · PDBe 4UH6 · UniProt P29475
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