MolNFT v1 · #108334 · protein
Structure of human nnos R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-YL)PYRIMIDIN-4-YL)ETHYL- 3-(pyridin-3-YL)PROPAN-1-amine
4V3U · Nitric oxide synthase, brain: “Structure of human nnos R354A G357D mutant heme domain in complex with…”. X-ray diffraction, 4 ligands (HEM, H4B, EG8), 19 pockets (best druggability 0.87). MolNFT v1 #108334 on GenesisL1: 3D…
- PDB
- 4V3U
- Type
- protein
- Length
- 1,662 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- UniProt
- P29475
- Ligands
- HEM, H4B, EG8, ZN
- Pockets
- 19 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Nitric oxide synthase, brain | protein | 420 | 40% helix, 15% strand | P29475 |
| B, D | Nitric oxide synthase, brain | protein | 411 | 40% 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
- EG8 · N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-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
19 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1057 | 0.87 | 0.89 | 122 | HEM, H4B, EG8 |
| 2 | 766 | 0.85 | 0.88 | 82 | HEM, H4B, EG8 |
| 3 | 1174 | 0.84 | 0.85 | 93 | HEM, H4B, EG8 |
| 4 | 1159 | 0.84 | 0.85 | 85 | HEM, H4B, EG8 |
| 5 | 410 | 0.78 | 0.87 | 48 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2864 Ų buried · 44 hydrogen bonds · protein-protein
- C–D · 2809 Ų buried · 40 hydrogen bonds · protein-protein
- A–C · 906 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 633 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 221 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4V3U · 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 4V3U · PDBe 4V3U · UniProt P29475
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