Research workbench
Structure of human nnos R354A G357D mutant heme domain in complex with 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL) pyridin-3-YL)ETHYL)-4-methylpyridin- 2-amine
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
- 5FVX
- Type
- protein
- Length
- 822 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, W67, ZN
- Pockets
- 11 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain | protein | 413 | 40% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain | protein | 409 | 40% helix, 16% 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
- W67 · 6-(2-(5-(3-(dimethylamino)propyl)pyridin-3-yl)ethyl)-4-methylpyridin-2-amine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.86 | 0.87 | 105 | HEM, H4B, W67 |
| 2 | 1177 | 0.84 | 0.85 | 94 | HEM, H4B, W67 |
| 3 | 156 | 0.46 | 0.76 | 29 | empty |
| 4 | 117 | 0.42 | 0.76 | 29 | empty |
| 5 | 125 | 0.42 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2836 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 5FVX · Structure of human nNOS R354A G357D mutant heme domain in complex with 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 5FVX · PDBe 5FVX · UniProt P29475
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