MolNFT v1 · #9815 · protein
Bovine endothelial nitric oxide synthase heme domain complexed with N1,N14-BIS((S-METHYL)ISOTHIOUREIDO)TETRADECANE (H4B free)
1I83: “Bovine endothelial nitric oxide synthase heme domain complexed with…”. X-ray diffraction, 3 ligands (HEM, NTU, ZN), 15 pockets (best druggability 0.85). MolNFT v1 #9815 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1I83
- Type
- protein
- Length
- 830 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase
- EC
- 1.14.13.39
- UniProt
- P29473
- Ligands
- HEM, NTU, ZN
- Pockets
- 15 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase (EC 1.14.13.39) | protein | 416 | 40% helix, 15% strand | P29473 |
| B | Nitric oxide synthase (EC 1.14.13.39) | protein | 414 | 40% helix, 15% strand | P29473 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- NTU · N1,N14-bis((s-methyl)isothioureido)tetradecane · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1065 | 0.85 | 0.86 | 93 | GOL, ACT, HEM, NTU |
| 2 | 1173 | 0.85 | 0.85 | 94 | ACT, HEM, NTU, GOL |
| 3 | 102 | 0.72 | 0.94 | 21 | empty |
| 4 | 196 | 0.57 | 0.80 | 39 | empty |
| 5 | 100 | 0.54 | 0.84 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2899 Ų buried · 36 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (artifact).
Compared structures
- 1I83 · Bovine endothelial nitric oxide synthase heme domain complexed with… · 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 P29473
- Elsewhere: RCSB PDB 1I83 · PDBe 1I83 · UniProt P29473
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