MolNFT v1 · #107512 · protein
Structure of human nnos R354A G357D mutant heme domain in complex with 3-(((2-((2-(1H-imidazol-1-YL)PYRIMIDIN-4-yl) ETHYL)AMINO)METHYL)BENZONITRILE
4UCH · Nitric oxide synthase, brain: “Structure of human nnos R354A G357D mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, OLW), 9 pockets (best druggability 0.84). MolNFT v1 #107512 on GenesisL1: 3D structure…
- PDB
- 4UCH
- Type
- protein
- Length
- 821 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- UniProt
- P29475
- Ligands
- HEM, H4B, OLW, ZN
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain | protein | 413 | 40% helix, 15% strand | P29475 |
| B | Nitric oxide synthase, brain | protein | 408 | 41% helix, 15% strand | P29475 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · ligand · 2 copies · chains A, B
- OLW · 3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1124 | 0.84 | 0.85 | 103 | HEM, H4B, OLW |
| 2 | 1116 | 0.84 | 0.84 | 91 | HEM, H4B, OLW |
| 3 | 119 | 0.41 | 0.75 | 18 | empty |
| 4 | 67 | 0.39 | 0.79 | 16 | empty |
| 5 | 116 | 0.39 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2811 Ų buried · 40 hydrogen bonds · protein-protein
Compared structures
- 4UCH · Structure of human nNOS R354A G357D mutant heme domain in complex with… · 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 4UCH · PDBe 4UCH · UniProt P29475
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