MolNFT v1 · #62119 · protein
Murine inos dimer with heme, pterin and inhibitor ar-C120011
3E65 · Nitric oxide synthase, inducible: “Murine inos dimer with heme, pterin and inhibitor ar-C120011”. X-ray diffraction, 3 ligands (HEM, H4B, XXZ), 8 pockets (best druggability 0.80). MolNFT v1 #62119 on GenesisL1: 3D structure, binding…
- PDB
- 3E65
- Type
- protein
- Length
- 838 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, H4B, XXZ
- Pockets
- 8 · 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, inducible (EC 1.14.13.39) | protein | 417 | 41% helix, 15% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 421 | 40% helix, 15% strand | P29477 |
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
- XXZ · 1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-amine · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1025 | 0.80 | 0.81 | 75 | HEM, H4B, XXZ |
| 2 | 1165 | 0.79 | 0.80 | 92 | HEM, H4B, XXZ |
| 3 | 246 | 0.57 | 0.78 | 28 | empty |
| 4 | 129 | 0.47 | 0.78 | 32 | empty |
| 5 | 169 | 0.45 | 0.75 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 180 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3E65 · Murine INOS dimer with HEME, pterin and inhibitor AR-C120011 · 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 P29477
- Elsewhere: RCSB PDB 3E65 · PDBe 3E65 · UniProt P29477
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.