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Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-chloro-6-((5-(2-(DIMETHYLAMINO)ETHYL)- 2,3-DIFLUOROPHENYL)ETHYNYL)PYRIDIN-2-amine
Analyse Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7TS8
- Type
- protein
- Length
- 1,650 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, KL0, ZN
- Pockets
- 20 · best druggability 0.86
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 | 414 | 39% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 41% helix, 15% strand | P29475 |
| C | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 412 | 41% helix, 16% strand | P29475 |
| D | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 413 | 40% 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
- KL0 · 6-[3-(dimethylamino)propyl]-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 | 1086 | 0.86 | 0.87 | 105 | H4B, HEM, KL0 |
| 2 | 1158 | 0.84 | 0.85 | 87 | HEM, H4B, KL0 |
| 3 | 331 | 0.81 | 0.91 | 64 | empty |
| 4 | 368 | 0.80 | 0.89 | 51 | HEM, H4B, KL0 |
| 5 | 363 | 0.79 | 0.89 | 55 | HEM, H4B, KL0 |
Interfaces
4 interfaces between chains.
- A–B · 2768 Ų buried · 40 hydrogen bonds · protein-protein
- C–D · 2768 Ų buried · 44 hydrogen bonds · protein-protein
- A–C · 736 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 134 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7TS8 · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · 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 P29475
- Elsewhere: RCSB PDB 7TS8 · PDBe 7TS8 · UniProt P29475
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