MolNFT v1 · #46038 · protein
Human inducible nitric oxide synthase, zn-free, seitu complex
2NSI · Protein (nitric oxide synthase): “Human inducible nitric oxide synthase, zn-free, seitu complex”. X-ray diffraction, 4 ligands (HEM, H4B, ITU), 20 pockets (best druggability 0.87). MolNFT v1 #46038 on GenesisL1: 3D structure…
- PDB
- 2NSI
- Type
- protein
- Length
- 1,680 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (nitric oxide synthase)
- EC
- 1.14.13.39
- UniProt
- P35228
- Ligands
- HEM, H4B, ITU, SO4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Protein (nitric oxide synthase) (EC 1.14.13.39) | protein | 420 | 40% helix, 15% strand | P35228 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 4 copies · chains A, B, C, D
- ITU · Ethylisothiourea · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 9 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.87 | 0.88 | 112 | HEM, H4B, ITU |
| 2 | 1095 | 0.84 | 0.85 | 77 | HEM, H4B, ITU |
| 3 | 280 | 0.84 | 0.95 | 56 | H4B |
| 4 | 202 | 0.77 | 0.92 | 34 | HEM, ITU |
| 5 | 182 | 0.76 | 0.91 | 34 | HEM, ITU |
Interfaces
3 interfaces between chains.
- C–D · 2679 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 2654 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 652 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2NSI · Human inducible nitric oxide synthase, zn-free, seitu complex · the same entry in another collection · chain A against A, TM-score 1.00
- P35228 · AlphaFold monomer V2.0 prediction for nitric oxide synthase, inducible (P35228) · 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 P35228
- Elsewhere: RCSB PDB 2NSI · PDBe 2NSI · UniProt P35228
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