MolNFT v1 · #14408 · protein
Inducible nitric oxide synthase with 7-nitroindazole bound
1M8E: “Inducible nitric oxide synthase with 7-nitroindazole bound”. X-ray diffraction, 3 ligands (HEM, H4B, 7NI), 8 pockets (best druggability 0.82). MolNFT v1 #14408 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1M8E
- Type
- protein
- Length
- 823 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, 7NI
- Pockets
- 8 · best druggability 0.82
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 | 412 | 39% helix, 14% strand | P29477 |
| B | Inducible nitric oxide synthase (EC 1.14.13.39) | protein | 411 | 39% helix, 14% 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
- 7NI · 7-nitroindazole · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1092 | 0.82 | 0.83 | 73 | HEM, H4B, 7NI |
| 2 | 1077 | 0.81 | 0.82 | 75 | HEM, H4B, 7NI |
| 3 | 238 | 0.56 | 0.78 | 26 | empty |
| 4 | 99 | 0.46 | 0.80 | 16 | empty |
| 5 | 67 | 0.41 | 0.81 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 143 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1M8E · inducible nitric oxide synthase with 7-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 B against A, TM-score 0.95
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 1M8E · PDBe 1M8E · UniProt P29477
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