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Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(METHYLAMINO)PROPYL) 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
- 7TS7
- Type
- protein
- Length
- 1,667 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, KKU, ZN
- Pockets
- 20 · best druggability 0.85
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 | 40% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 414 | 41% helix, 15% strand | P29475 |
| C | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 415 | 40% helix, 15% strand | P29475 |
| D | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 418 | 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
- KKU · 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 2 copies · chains A, B, C, D
- GOL · Glycerol · additive · 5 copies · chains A, B, C, 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, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1019 | 0.85 | 0.86 | 105 | HEM, H4B, KKU |
| 2 | 1182 | 0.85 | 0.86 | 109 | HEM, H4B, KKU |
| 3 | 380 | 0.83 | 0.92 | 66 | empty |
| 4 | 371 | 0.80 | 0.89 | 48 | HEM, H4B, KKU |
| 5 | 346 | 0.80 | 0.90 | 50 | HEM, H4B, KKU |
Interfaces
4 interfaces between chains.
- C–D · 2741 Ų buried · 40 hydrogen bonds · protein-protein
- A–B · 2736 Ų buried · 42 hydrogen bonds · protein-protein
- A–D · 884 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 152 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7TS7 · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · the same entry in another collection · chain B against B, 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 7TS7 · PDBe 7TS7 · UniProt P29475
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