MolNFT v1 · #188434 · protein
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-YL)PROP-1- yn-1-yl)-4-methylpyridin-2-amine
7TS3 · Nitric oxide synthase, brain: “Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, K7U), 20 pockets (best druggability 0.87). MolNFT v1 #188434…
- PDB
- 7TS3
- Type
- protein
- Length
- 1,662 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- EC
- 1.14.13.39
- UniProt
- P29475
- Ligands
- HEM, H4B, K7U, ZN
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 420 | 39% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 413 | 41% helix, 15% strand | P29475 |
| C | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 418 | 40% helix, 16% strand | P29475 |
| D | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 41% helix, 15% strand | P29475 |
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
- K7U · 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 2 copies · chains A, B, C, D
- GOL · Glycerol · additive · 6 copies · chains A, C, B, 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 | 710 | 0.87 | 0.90 | 107 | HEM, H4B, K7U |
| 2 | 1110 | 0.86 | 0.87 | 105 | HEM, H4B, K7U |
| 3 | 1183 | 0.84 | 0.85 | 90 | HEM, H4B, K7U |
| 4 | 345 | 0.79 | 0.89 | 50 | HEM, H4B, K7U |
| 5 | 237 | 0.64 | 0.83 | 39 | GOL |
Interfaces
4 interfaces between chains.
- A–B · 2802 Ų buried · 43 hydrogen bonds · protein-protein
- C–D · 2782 Ų buried · 44 hydrogen bonds · protein-protein
- A–C · 907 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 172 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7TS3 · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · the same entry in another collection · chain D against D, 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 P29475
- Elsewhere: RCSB PDB 7TS3 · PDBe 7TS3 · UniProt P29475
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