MolNFT v1 · #158006 · protein
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(DIMETHYLAMINO)PROPYL)-2,5,6- trifluorophenethyl)-4-methylpyridin-2-amine
6NH7 · Endothelial nitric oxide synthase splice variant ENOS13A: “Structure of human endothelial nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (KMM, HEM, GD), 9 pockets (best druggability 0.84). MolNFT…
- PDB
- 6NH7
- Type
- protein
- Length
- 803 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Endothelial nitric oxide synthase splice variant ENOS13A
- UniProt
- A0S0A6
- Ligands
- KMM, HEM, GD, ZN
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Endothelial nitric oxide synthase splice variant ENOS13A | protein | 401 | 39% helix, 16% strand | A0S0A6 |
| B | Endothelial nitric oxide synthase splice variant ENOS13A | protein | 402 | 40% helix, 16% strand | A0S0A6 |
Ligands and binding sites
- KMM · 6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine · ligand · 4 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- GD · Gadolinium atom · metal · 4 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1164 | 0.84 | 0.84 | 89 | HEM, KMM |
| 2 | 1191 | 0.83 | 0.83 | 88 | HEM, KMM |
| 3 | 102 | 0.73 | 0.95 | 22 | empty |
| 4 | 105 | 0.57 | 0.85 | 19 | empty |
| 5 | 106 | 0.56 | 0.85 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2647 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 6NH7 · Structure of human endothelial nitric oxide synthase heme domain in complex 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 A0S0A6
- Elsewhere: RCSB PDB 6NH7 · PDBe 6NH7 · UniProt A0S0A6
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