MolNFT v1 · #61614 · protein
Structure of neuronal nos D597N/M336V mutant heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl) METHYL]PYRROLIDIN-3'-YL}ETHANE-1,2-diamine
3DQR · Nitric oxide synthase, brain: “Structure of neuronal nos D597N/M336V mutant heme domain in complex with a inhibitor…”. X-ray diffraction, 4 ligands (HEM, H4B, JI2), 11 pockets (best druggability 0.85). MolNFT v1 #61614 on GenesisL1…
- PDB
- 3DQR
- Type
- protein
- Length
- 818 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitric oxide synthase, brain
- EC
- 1.14.13.39
- UniProt
- P29476
- Ligands
- HEM, H4B, JI2, ZN
- Pockets
- 11 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 407 | 41% helix, 14% strand | P29476 |
| B | Nitric oxide synthase, brain (EC 1.14.13.39) | protein | 411 | 40% helix, 15% strand | P29476 |
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
- JI2 · N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 982 | 0.85 | 0.86 | 84 | ACT, HEM, H4B, JI2 |
| 2 | 1140 | 0.83 | 0.84 | 82 | ACT, HEM, H4B, JI2 |
| 3 | 57 | 0.70 | 0.97 | 22 | empty |
| 4 | 138 | 0.45 | 0.77 | 25 | empty |
| 5 | 125 | 0.45 | 0.77 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 2683 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 3DQR · Structure of neuronal NOS D597N/M336V mutant heme domain in complex with a inhibitor… · 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 P29476
- Elsewhere: RCSB PDB 3DQR · PDBe 3DQR · UniProt P29476
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