MolNFT v1 · #62562 · protein
Structure of double mutant of human inos oxygenase domain with bound immidazole
3EJ8 · Nitric oxide synthase, inducible: “Structure of double mutant of human inos oxygenase domain with bound immidazole”. X-ray diffraction, 3 ligands (HEC, H4B, ZN), 20 pockets (best druggability 0.85). MolNFT v1 #62562 on GenesisL1: 3D…
- PDB
- 3EJ8
- Type
- protein
- Length
- 1,684 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
- HEC, H4B, ZN
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Nitric oxide synthase, inducible (EC 1.14.13.39) | protein | 421 | 40% helix, 16% strand | P35228 |
Ligands and binding sites
- HEC · Heme C · ligand · 4 copies · chains A, B, C, D
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 2 copies · chains A, B, C, D
- IMD · Imidazole · additive · 4 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, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1093 | 0.85 | 0.85 | 84 | HEC, H4B, IMD |
| 2 | 1069 | 0.84 | 0.85 | 78 | HEC, H4B, IMD |
| 3 | 1074 | 0.84 | 0.85 | 81 | HEC, H4B, IMD |
| 4 | 1148 | 0.84 | 0.85 | 88 | HEC, H4B, IMD |
| 5 | 58 | 0.71 | 0.98 | 22 | empty |
Interfaces
3 interfaces between chains.
- C–D · 2729 Ų buried · 35 hydrogen bonds · protein-protein
- A–B · 2725 Ų buried · 33 hydrogen bonds · protein-protein
- A–D · 378 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3EJ8 · Structure of double mutant of human iNOS oxygenase domain with bound immidazole · 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 3EJ8 · PDBe 3EJ8 · UniProt P35228
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