MolNFT v1 · #137639 · protein
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-amino-4-methylquinolin-7-YL)METHYL)AMINO)ETHYL) benzonitrile
5VUT · Nitric oxide synthase, brain: “Structure of rat neuronal nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, 9OG), 8 pockets (best druggability 0.85). MolNFT v1 #137639 on GenesisL1: 3D…
- PDB
- 5VUT
- Type
- protein
- Length
- 818 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, 9OG, ZN
- Pockets
- 8 · best druggability 0.85
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 | 407 | 40% helix, 15% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 39% helix, 16% 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
- 9OG · 4-(2-{[(2-amino-4-methylquinolin-7-yl) methyl]amino}ethyl)benzonitrile · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 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
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1003 | 0.85 | 0.86 | 94 | HEM, H4B, 9OG, ACT |
| 2 | 1139 | 0.83 | 0.84 | 83 | HEM, H4B, 9OG, ACT |
| 3 | 62 | 0.39 | 0.80 | 15 | empty |
| 4 | 108 | 0.39 | 0.75 | 16 | empty |
| 5 | 94 | 0.37 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2720 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 5VUT · Structure of rat 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 P29476
- Elsewhere: RCSB PDB 5VUT · PDBe 5VUT · UniProt P29476
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