MolNFT v1 · #14450 · protein
Human endothelial nitric oxide synthase with 5- nitroindazole bound
1M9Q · Endothelial nitric-oxide synthase: “Human endothelial nitric oxide synthase with 5- nitroindazole bound”. X-ray diffraction, 3 ligands (HEM, 5NI, ZN), 8 pockets (best druggability 0.84). MolNFT v1 #14450 on GenesisL1: 3D structure…
- PDB
- 1M9Q
- Type
- protein
- Length
- 800 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, 5NI, ZN
- Pockets
- 8 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Endothelial nitric-oxide synthase (EC 1.14.13.39) | protein | 400 | 40% helix, 17% strand | P29474 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- 5NI · 5-nitroindazole · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 3 copies · chains A, B
- IPA · Isopropyl alcohol · 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1172 | 0.84 | 0.84 | 83 | MPD, 5NI, HEM, IPA |
| 2 | 1195 | 0.83 | 0.84 | 91 | HEM, 5NI, MPD |
| 3 | 94 | 0.71 | 0.94 | 22 | empty |
| 4 | 106 | 0.56 | 0.84 | 20 | empty |
| 5 | 96 | 0.55 | 0.85 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2602 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 1M9Q · human endothelial nitric oxide synthase with 5-nitroindazole 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 1M9Q · PDBe 1M9Q · UniProt P29474
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