MolNFT v1 · #157982 · protein
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4- methylmorpholin-3-YL)ETHYL)PHENETHYL)-4-methylpyridin-2-amine
6NGI · 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, KND), 10 pockets (best druggability 0.88). MolNFT v1 #157982…
- PDB
- 6NGI
- 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, KND, ZN
- Pockets
- 10 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 40% 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 | 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
- KND · 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-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
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 897 | 0.88 | 0.90 | 140 | HEM, H4B, KND |
| 2 | 81 | 0.63 | 0.90 | 16 | H4B |
| 3 | 181 | 0.51 | 0.78 | 31 | empty |
| 4 | 97 | 0.48 | 0.81 | 23 | empty |
| 5 | 124 | 0.45 | 0.77 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 2820 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 6NGI · 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 6NGI · PDBe 6NGI · UniProt P29475
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