Research workbench
Structure of bovine enos oxygenase domain with inhibitor ar- C95791
Analyse Structure of bovine enos oxygenase domain with inhibitor ar- C95791 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3E7S
- Type
- protein
- Length
- 812 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, endothelial
- EC
- 1.14.13.39
- UniProt
- P29473
- Ligands
- AT2, HEC, ZN
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 403 | 37% helix, 15% strand | P29473 |
| B | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 409 | 40% helix, 15% strand | P29473 |
Ligands and binding sites
- AT2 · Ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate · ligand · 4 copies · chains A, B
- HEC · Heme C · 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
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1005 | 0.85 | 0.86 | 83 | HEC, AT2 |
| 2 | 1157 | 0.83 | 0.84 | 81 | HEC, AT2 |
| 3 | 101 | 0.71 | 0.93 | 21 | empty |
| 4 | 86 | 0.59 | 0.88 | 22 | empty |
| 5 | 92 | 0.55 | 0.85 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2922 Ų buried · 49 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (artifact).
Compared structures
- 3E7S · Structure of bovine eNOS oxygenase domain with inhibitor AR-C95791 · 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 P29473
- Elsewhere: RCSB PDB 3E7S · PDBe 3E7S · UniProt P29473
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