MolNFT v1 · #62136 · protein
Structure of murine inos oxygenase domain with inhibitor ar-C125813
3E6N · Nitric oxide synthase, inducible: “Structure of murine inos oxygenase domain with inhibitor ar-C125813”. X-ray diffraction, 3 ligands (HEM, H4B, AS3), 8 pockets (best druggability 0.81). MolNFT v1 #62136 on GenesisL1: 3D structure…
- PDB
- 3E6N
- Type
- protein
- Length
- 826 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, AS3
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 413 | 39% 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
- AS3 · 4-methyl-6-propylpyridin-2-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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1007 | 0.81 | 0.82 | 72 | HEM, H4B, AS3 |
| 2 | 989 | 0.81 | 0.82 | 67 | HEM, H4B, AS3 |
| 3 | 96 | 0.47 | 0.81 | 15 | empty |
| 4 | 164 | 0.47 | 0.76 | 32 | empty |
| 5 | 135 | 0.44 | 0.76 | 28 | empty |
Interfaces
1 interface between chains.
- A–B · 96 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3E6N · Structure of murine INOS oxygenase domain with inhibitor AR-C125813 · 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 3E6N · PDBe 3E6N · UniProt P29477
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