MolNFT v1 · #107669 · protein
Structure of human nnos R354A G357D mutant heme domain in complex with N1-(5-(2-(6-amino-4-methylpyridin-2-YL)ETHYL) pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine
4UH5 · Neuronal nitric oxide synthase: “Structure of human nnos R354A G357D mutant heme domain in complex with…”. X-ray diffraction, 5 ligands (HEM, H4B, EXI), 8 pockets (best druggability 0.86). MolNFT v1 #107669 on GenesisL1: 3D…
- PDB
- 4UH5
- Type
- protein
- Length
- 824 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neuronal nitric oxide synthase
- UniProt
- P29475
- Ligands
- HEM, H4B, EXI, ZN, CL
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Neuronal nitric oxide synthase | protein | 416 | 40% helix, 15% strand | P29475 |
| B | Neuronal nitric oxide synthase | 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
- EXI · N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine · 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
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1008 | 0.86 | 0.87 | 98 | HEM, H4B, CL, EXI |
| 2 | 1173 | 0.84 | 0.85 | 89 | HEM, H4B, CL, EXI |
| 3 | 250 | 0.57 | 0.79 | 40 | empty |
| 4 | 122 | 0.45 | 0.78 | 24 | empty |
| 5 | 119 | 0.40 | 0.75 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2847 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 4UH5 · 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 4UH5 · PDBe 4UH5 · UniProt P29475
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