MolNFT v1 · #72365 · protein
Structure of endothelial nitric oxide synthase H373S single mutant heme domain complexed with 6,6'-(2,2'-(pyridine-3,5-DIYL)BIS(ETHANE- 2,1-DIYL))BIS(4-methylpyridin-2-amine)
3N6B: “Structure of endothelial nitric oxide synthase H373S single mutant heme domain complexed with…”. X-ray diffraction, 5 ligands (HEM, H4B, CAD), 8 pockets (best druggability 0.85). MolNFT v1 #72365 on GenesisL1: 3D structure, binding…
- PDB
- 3N6B
- Type
- protein
- Length
- 806 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29476
- Ligands
- HEM, H4B, CAD, XFJ, ZN
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 404 | 39% helix, 16% strand | P29476 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 402 | 38% helix, 13% strand | P29476 |
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
- CAD · Cacodylic acid · ligand · 2 copies · chains A, B
- XFJ · 6,6'-(pyridine-3,5-diyldiethane-2,1-diyl)bis(4-methylpyridin-2-amine) · 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
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 982 | 0.85 | 0.86 | 94 | HEM, H4B, XFJ |
| 2 | 920 | 0.83 | 0.85 | 93 | HEM, H4B, XFJ |
| 3 | 110 | 0.59 | 0.86 | 21 | empty |
| 4 | 98 | 0.57 | 0.86 | 21 | empty |
| 5 | 139 | 0.49 | 0.79 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 2662 Ų buried · 35 hydrogen bonds · protein-protein
Compared structures
- 3N6B · Structure of endothelial nitric oxide synthase H373S single mutant heme domain complexed… · 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 P29476
- Elsewhere: RCSB PDB 3N6B · PDBe 3N6B · UniProt P29476
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