MolNFT v1 · #137651 · protein
Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-amino-4-methylquinolin-7-YL)METHYL)AMINO) ethyl)-2-methylbenzonitrile
5VV5 · Nitric oxide synthase, brain: “Structure of human neuronal nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, 9OJ), 16 pockets (best druggability 0.80). MolNFT v1 #137651 on GenesisL1: 3D…
- PDB
- 5VV5
- 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
- P29475
- Ligands
- HEM, H4B, 9OJ, ZN
- Pockets
- 16 · best druggability 0.80
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 | 416 | 41% helix, 14% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 409 | 41% helix, 16% 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
- 9OJ · 4-(2-{[(2-amino-4-methylquinolin-7-yl) methyl]amino}ethyl)-2-methylbenzonitrile · 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
16 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 294 | 0.80 | 0.92 | 58 | empty |
| 2 | 321 | 0.79 | 0.89 | 49 | HEM, H4B, 9OJ |
| 3 | 289 | 0.77 | 0.89 | 44 | HEM, 9OJ |
| 4 | 69 | 0.63 | 0.92 | 15 | H4B |
| 5 | 275 | 0.59 | 0.78 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 2726 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 5VV5 · Structure of human neuronal nitric oxide synthase heme domain in complex with… · 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 5VV5 · PDBe 5VV5 · UniProt P29475
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