MolNFT v1 · #96731 · protein
Structural characterization of inducible nitric oxide synthase substituted with mesoheme
4JS9 · Nitric oxide synthase, inducible: “Structural characterization of inducible nitric oxide synthase substituted with mesoheme”. X-ray diffraction, 3 ligands (MH0, H4B, SO4), 6 pockets (best druggability 0.80). MolNFT v1 #96731 on…
- PDB
- 4JS9
- Type
- protein
- Length
- 807 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P29477
- Ligands
- MH0, H4B, SO4
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 405 | 41% helix, 15% strand | P29477 |
| B | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 402 | 41% helix, 15% strand | P29477 |
Ligands and binding sites
- MH0 · Mesoheme · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.80 | 0.81 | 72 | MH0, H4B |
| 2 | 1026 | 0.80 | 0.81 | 69 | MH0, H4B |
| 3 | 66 | 0.49 | 0.84 | 16 | empty |
| 4 | 142 | 0.46 | 0.77 | 26 | SO4 |
| 5 | 113 | 0.40 | 0.76 | 29 | empty |
Compared structures
- 4JS9 · Structural Characterization of Inducible Nitric Oxide Synthase Substituted With Mesoheme · 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 P29477
- Elsewhere: RCSB PDB 4JS9 · PDBe 4JS9 · UniProt P29477
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