MolNFT v1 · #88512 · protein
Structure of human inos heme domain in complex with (R)-6-( 3-amino-2-(5-(2-(6-amino-4- methylpyridin-2-YL)ETHYL) pyridin-3-YL)PROPYL)-4-methylpyridin-2-amine
4CX7 · Nitric oxide synthase, inducible: “Structure of human inos heme domain in complex with (R)-6-( 3-amino-2-(5-(2-(6-amino-4…”. X-ray diffraction, 4 ligands (HEM, H4B, S71), 18 pockets (best druggability 0.88). MolNFT v1 #88512 on…
- PDB
- 4CX7
- Type
- protein
- Length
- 1,652 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, inducible
- EC
- 1.14.13.39
- UniProt
- P35228
- Ligands
- HEM, H4B, S71, SO4
- Pockets
- 18 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 413 | 42% 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
- S71 · (R)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 9 copies · chains A, C, B, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1065 | 0.88 | 0.90 | 136 | HEM, H4B, S71, GOL |
| 2 | 583 | 0.85 | 0.90 | 78 | HEM, H4B, S71 |
| 3 | 487 | 0.83 | 0.89 | 60 | HEM, H4B, S71 |
| 4 | 1008 | 0.75 | 0.78 | 96 | SO4 |
| 5 | 53 | 0.53 | 0.88 | 10 | S71, GOL |
Interfaces
5 interfaces between chains.
- A–B · 2162 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 2146 Ų buried · 23 hydrogen bonds · protein-protein
- B–D · 132 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 125 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 51 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4CX7 · Structure of human iNOS heme domain in complex with (R)-6-(3-AMINO-2-(5-(2-(6-AMINO-4… · 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 4CX7 · PDBe 4CX7 · UniProt P35228
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