MolNFT v1 · #158011 · protein
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1- methylazetidin-2-YL)ETHYL)PHENETHYL)-4-methylpyridin-2-amine
6NHC · Nitric oxide synthase, brain: “Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, KNV), 12 pockets (best druggability 0.86). MolNFT v1 #158011…
- PDB
- 6NHC
- Type
- protein
- Length
- 830 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- EC
- 1.14.13.39
- UniProt
- P29475
- Ligands
- HEM, H4B, KNV, ZN
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 416 | 40% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 414 | 39% 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
- KNV · 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1007 | 0.86 | 0.87 | 93 | HEM, H4B, KNV |
| 2 | 1188 | 0.83 | 0.84 | 89 | HEM, H4B, KNV |
| 3 | 151 | 0.47 | 0.77 | 24 | empty |
| 4 | 86 | 0.45 | 0.80 | 19 | empty |
| 5 | 107 | 0.42 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2753 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 6NHC · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · 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 6NHC · PDBe 6NHC · UniProt P29475
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