MolNFT v1 · #66520 · protein
Ternary structure of neuronal nitric oxide synthase with nha and no BOUND(2)
3HSP · Nitric oxide synthase, brain: “Ternary structure of neuronal nitric oxide synthase with nha and no BOUND(2)”. X-ray diffraction, 5 ligands (HEM, H4B, HAR), 9 pockets (best druggability 0.85). MolNFT v1 #66520 on GenesisL1: 3D…
- PDB
- 3HSP
- Type
- protein
- Length
- 825 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
- P29476
- Ligands
- HEM, H4B, HAR, ZN, NO
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 412 | 41% helix, 14% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 413 | 41% helix, 15% 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
- HAR · N-omega-hydroxy-L-arginine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- NO · Nitric oxide · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 5 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1001 | 0.85 | 0.86 | 88 | HEM, NO, H4B, HAR, ACT, GOL |
| 2 | 1164 | 0.84 | 0.84 | 88 | HEM, NO, H4B, HAR, ACT |
| 3 | 227 | 0.54 | 0.77 | 41 | empty |
| 4 | 115 | 0.43 | 0.77 | 19 | empty |
| 5 | 87 | 0.37 | 0.76 | 16 | GOL |
Interfaces
1 interface between chains.
- A–B · 2765 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 3HSP · Ternary structure of neuronal nitric oxide synthase with NHA and NO bound(2) · the same entry in another collection · chain A against A, TM-score 1.00
- P29476 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, brain (P29476) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 3HSP · PDBe 3HSP · UniProt P29476
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