MolNFT v1 · #160588 · protein
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-AMINOETHYL)PHENYL)-4-methylquinolin-2-amine
6POU · Nitric oxide synthase, endothelial: “Structure of human endothelial nitric oxide synthase heme domain in complex with…”. X-ray diffraction, 4 ligands (M16, HEM, ZN), 20 pockets (best druggability 0.86). MolNFT v1 #160588 on…
- PDB
- 6POU
- Type
- protein
- Length
- 2,409 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, endothelial
- EC
- 1.14.13.39
- UniProt
- P29474
- Ligands
- M16, HEM, ZN, GD
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, E | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 401 | 40% helix, 15% strand | P29474 |
| B, D, F | Nitric oxide synthase, endothelial (EC 1.14.13.39) | protein | 402 | 41% helix, 15% strand | P29474 |
Ligands and binding sites
- M16 · 7-[4-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine · ligand · 12 copies · chains A, B, C, D, E, F
- HEM · Protoporphyrin IX containing Fe · ligand · 6 copies · chains A, B, C, D, E, F
- ZN · Zinc ion · metal · 9 copies · chains A, B, C, D, E, F
- GD · Gadolinium atom · metal · 8 copies · chains A, F, B, C, D, E
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · 18 copies · chains A, F, B, C, D, E
- GOL · Glycerol · additive · 2 copies · chains C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.86 | 0.86 | 98 | HEM, M16, ZN |
| 2 | 1042 | 0.85 | 0.86 | 97 | HEM, M16, ZN |
| 3 | 997 | 0.85 | 0.86 | 82 | HEM, M16, ZN |
| 4 | 955 | 0.85 | 0.86 | 80 | HEM, M16, ZN |
| 5 | 1109 | 0.83 | 0.84 | 84 | HEM, M16, ZN |
Interfaces
9 interfaces between chains.
- C–D · 2656 Ų buried · 42 hydrogen bonds · protein-protein
- A–B · 2649 Ų buried · 42 hydrogen bonds · protein-protein
- E–F · 2632 Ų buried · 42 hydrogen bonds · protein-protein
- A–F · 445 Ų buried · 4 hydrogen bonds · protein-protein
- D–E · 435 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6POU · Structure of human endothelial nitric oxide synthase heme domain in complex with… · the same entry in another collection · chain F against F, 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 P29474
- Elsewhere: RCSB PDB 6POU · PDBe 6POU · UniProt P29474
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