MolNFT v1 · #14443 · protein
Human endothelial nitric oxide synthase with chlorzoxazone bound
1M9J · Endothelial nitric-oxide synthase: “Human endothelial nitric oxide synthase with chlorzoxazone bound”. X-ray diffraction, 3 ligands (HEM, CLW, ZN), 9 pockets (best druggability 0.85). MolNFT v1 #14443 on GenesisL1: 3D structure…
- PDB
- 1M9J
- Type
- protein
- Length
- 801 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endothelial nitric-oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29474
- Ligands
- HEM, CLW, ZN
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endothelial nitric-oxide synthase (EC 1.14.13.39) | protein | 400 | 40% helix, 16% strand | P29474 |
| B | Endothelial nitric-oxide synthase (EC 1.14.13.39) | protein | 401 | 38% helix, 16% strand | P29474 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CLW · Chlorzoxazone · 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
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1053 | 0.85 | 0.85 | 80 | HEM, CLW |
| 2 | 988 | 0.84 | 0.85 | 79 | HEM, CLW |
| 3 | 101 | 0.72 | 0.94 | 22 | empty |
| 4 | 89 | 0.57 | 0.86 | 18 | empty |
| 5 | 99 | 0.53 | 0.84 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2703 Ų buried · 46 hydrogen bonds · protein-protein
Compared structures
- 1M9J · human endothelial nitric oxide synthase with chlorzoxazone bound · 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 P29474
- Elsewhere: RCSB PDB 1M9J · PDBe 1M9J · UniProt P29474
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