MolNFT v1 · #14411 · protein
Inducible nitric oxide synthase with 6-nitroindazole bound
1M8H: “Inducible nitric oxide synthase with 6-nitroindazole bound”. X-ray diffraction, 4 ligands (HEM, H4B, 6NI), 10 pockets (best druggability 0.80). MolNFT v1 #14411 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1M8H
- Type
- protein
- Length
- 825 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inducible nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- HEM, H4B, 6NI, SO4
- Pockets
- 10 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inducible nitric oxide synthase (EC 1.14.13.39) | protein | 413 | 40% helix, 14% strand | P29477 |
| B | Inducible nitric oxide synthase (EC 1.14.13.39) | protein | 412 | 38% 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
- 6NI · 6-nitroindazole · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1018 | 0.80 | 0.81 | 71 | HEM, H4B, 6NI |
| 2 | 965 | 0.79 | 0.81 | 73 | HEM, H4B, 6NI |
| 3 | 273 | 0.60 | 0.78 | 27 | empty |
| 4 | 85 | 0.49 | 0.83 | 17 | empty |
| 5 | 181 | 0.48 | 0.76 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 216 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1M8H · inducible nitric oxide synthase with 6-nitroindazole bound · the same entry in another collection · chain A against A, TM-score 1.00
- P29477 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, inducible (P29477) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 1M8H · PDBe 1M8H · UniProt P29477
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