MolNFT v1 · #157978 · protein
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(3-(METHYLAMINO)PROP-1- yn-1-YL)PHENETHYL)-4-methylpyridin-2-amine
6NGE · 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, KMV), 9 pockets (best druggability 0.88). MolNFT v1 #157978…
- PDB
- 6NGE
- Type
- protein
- Length
- 824 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, KMV, ZN
- Pockets
- 9 · 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 | 414 | 40% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 410 | 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
- KMV · 6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 947 | 0.88 | 0.90 | 136 | HEM, H4B, KMV |
| 2 | 81 | 0.64 | 0.91 | 15 | H4B |
| 3 | 134 | 0.44 | 0.77 | 26 | empty |
| 4 | 118 | 0.42 | 0.76 | 20 | empty |
| 5 | 100 | 0.39 | 0.76 | 13 | GOL |
Interfaces
1 interface between chains.
- A–B · 2839 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 6NGE · 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 6NGE · PDBe 6NGE · UniProt P29475
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