MolNFT v1 · #160540 · protein
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(aminomethyl)-4-isopropoxyphenyl)-4- methylquinolin-2-amine
6PNH · Nitric oxide synthase, brain: “Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with…”. X-ray diffraction, 3 ligands (OSD, HEM, ZN), 10 pockets (best druggability 0.83). MolNFT v1 #160540…
- PDB
- 6PNH
- Type
- protein
- Length
- 821 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
- OSD, HEM, ZN
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 412 | 40% helix, 16% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 409 | 39% helix, 16% strand | P29475 |
Ligands and binding sites
- OSD · 7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · 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
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1070 | 0.83 | 0.84 | 102 | HEM, OSD |
| 2 | 1038 | 0.82 | 0.83 | 82 | OSD, HEM |
| 3 | 156 | 0.45 | 0.76 | 33 | empty |
| 4 | 126 | 0.42 | 0.76 | 17 | empty |
| 5 | 100 | 0.40 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2469 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 6PNH · 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 6PNH · PDBe 6PNH · UniProt P29475
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