MolNFT v1 · #113373 · protein
Structure of human nnos R354A G357D mutant heme domain in complex with 7-(((5-((METHYLAMINO)METHYL)PYRIDIN-3-YL)OXY) METHYL)QUINOLIN-2-amine
5ADI · Nitric oxide synthase, brain: “Structure of human nnos R354A G357D mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (TUE, HEM, H4B), 10 pockets (best druggability 0.86). MolNFT v1 #113373 on GenesisL1: 3D…
- PDB
- 5ADI
- 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
- TUE, HEM, H4B, ZN
- Pockets
- 10 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain | protein | 413 | 39% helix, 16% strand | P29475 |
| B | Nitric oxide synthase, brain | protein | 408 | 40% helix, 15% strand | P29475 |
Ligands and binding sites
- TUE · 7-[[5-[(methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine · ligand · 3 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- H4B · 5,6,7,8-tetrahydrobiopterin · 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
10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1032 | 0.86 | 0.86 | 95 | HEM, H4B, TUE |
| 2 | 1198 | 0.83 | 0.84 | 86 | HEM, H4B, TUE |
| 3 | 112 | 0.43 | 0.77 | 25 | empty |
| 4 | 129 | 0.41 | 0.75 | 17 | empty |
| 5 | 104 | 0.38 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 2823 Ų buried · 41 hydrogen bonds · protein-protein
Compared structures
- 5ADI · 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 5ADI · PDBe 5ADI · UniProt P29475
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