MolNFT v1 · #188432 · protein
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-YL)PROP-1- yn-1-yl)-4-methylpyridin-2-amine
7TS1 · 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, K8O), 19 pockets (best druggability 0.87). MolNFT v1 #188432…
- PDB
- 7TS1
- Type
- protein
- Length
- 1,663 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, K8O, ZN
- Pockets
- 19 · 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 | 421 | 40% 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, 15% strand | P29475 |
| D | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 41% helix, 16% 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
- K8O · 6-[3-(4,4-difluoropiperidin-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, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 774 | 0.87 | 0.91 | 106 | HEM, H4B, K8O |
| 2 | 1110 | 0.85 | 0.86 | 111 | HEM, H4B, K8O |
| 3 | 1153 | 0.84 | 0.85 | 87 | HEM, H4B, K8O |
| 4 | 409 | 0.81 | 0.89 | 53 | HEM, H4B, K8O |
| 5 | 307 | 0.61 | 0.79 | 43 | GOL |
Interfaces
4 interfaces between chains.
- A–B · 2807 Ų buried · 43 hydrogen bonds · protein-protein
- C–D · 2777 Ų buried · 46 hydrogen bonds · protein-protein
- A–C · 887 Ų buried · 9 hydrogen bonds · protein-protein
- A–D · 141 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7TS1 · 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 7TS1 · PDBe 7TS1 · UniProt P29475
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